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Home Other Building Blocks 4-benzyl-5-[(pyrrolidin-1-yl)methyl]-4H-1,2,4-triazole-3-thiol

4-benzyl-5-[(pyrrolidin-1-yl)methyl]-4H-1,2,4-triazole-3-thiol

CAS No.:
790263-60-4
Catalog Number:
AG019JGE
Molecular Formula:
C14H18N4S
Molecular Weight:
274.3845
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Product Description
Catalog Number:
AG019JGE
Chemical Name:
4-benzyl-5-[(pyrrolidin-1-yl)methyl]-4H-1,2,4-triazole-3-thiol
CAS Number:
790263-60-4
Molecular Formula:
C14H18N4S
Molecular Weight:
274.3845
MDL Number:
MFCD06357397
IUPAC Name:
4-benzyl-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C14H18N4S/c19-14-16-15-13(11-17-8-4-5-9-17)18(14)10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,16,19)
InChI Key:
LRTNQGMAKSZKTG-UHFFFAOYSA-N
SMILES:
Sc1nnc(n1Cc1ccccc1)CN1CCCC1
Properties
Complexity:
357  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
274.125g/mol
Formal Charge:
0
Heavy Atom Count:
19  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
274.386g/mol
Monoisotopic Mass:
274.125g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
63A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2  
Literature
Title Journal
Microsphere-based protease assays and screening application for lethal factor and factor Xa. Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501
Properties