Home Carboxys 4-(propan-2-yl)-2-(4H-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid

4-(propan-2-yl)-2-(4H-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid

CAS No.:
1517761-42-0
Catalog Number:
AG01EKD8
Molecular Formula:
C9H10N4O2S
Molecular Weight:
238.2663
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Product Description
Catalog Number:
AG01EKD8
Chemical Name:
4-(propan-2-yl)-2-(4H-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid
CAS Number:
1517761-42-0
Molecular Formula:
C9H10N4O2S
Molecular Weight:
238.2663
MDL Number:
MFCD31666972
IUPAC Name:
4-propan-2-yl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carboxylic acid
InChI:
InChI=1S/C9H10N4O2S/c1-4(2)5-6(9(14)15)16-8(12-5)7-10-3-11-13-7/h3-4H,1-2H3,(H,14,15)(H,10,11,13)
InChI Key:
FOAKFMKLDXUQJD-UHFFFAOYSA-N
SMILES:
CC(c1nc(sc1C(=O)O)c1nnc[nH]1)C
Properties
Complexity:
276  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
238.052g/mol
Formal Charge:
0
Heavy Atom Count:
16  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
238.265g/mol
Monoisotopic Mass:
238.052g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
120A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7  
Properties