2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid

C8H9N5O2S — CID 80568431

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid
SMILESCn1cnnc1CNc1nc(C(=O)O)cs1
InChIInChI=1S/C8H9N5O2S/c1-13-4-10-12-6(13)2-9-8-11-5(3-16-8)7(14)15/h3-4H,2H2,1H3,(H,9,11)(H,14,15)
InChIKeyPVWSEIKMSTXDTO-UHFFFAOYSA-N
MW239.26 g/mol
LogP0.58
Rot. Bonds4

About 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid

2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 80568431) has the molecular formula C8H9N5O2S and a molecular weight of 239.26 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID80568431
Molecular FormulaC8H9N5O2S
Molecular Weight239.26 g/mol
Exact Mass239.05
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid
SMILESCn1cnnc1CNc1nc(C(=O)O)cs1
InChIInChI=1S/C8H9N5O2S/c1-13-4-10-12-6(13)2-9-8-11-5(3-16-8)7(14)15/h3-4H,2H2,1H3,(H,9,11)(H,14,15)
InChIKeyPVWSEIKMSTXDTO-UHFFFAOYSA-N
XLogP0.58
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid (CID 80568431) is 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid is Cn1cnnc1CNc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is PVWSEIKMSTXDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O2S/c1-13-4-10-12-6(13)2-9-8-11-5(3-16-8)7(14)15/h3-4H,2H2,1H3,(H,9,11)(H,14,15).
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid?
2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 239.26 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 80568431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).