2,5-dimethyl-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-1,2,4-triazole-3-carboxamide

C13H15N7OS — CID 139017319

IUPAC2,5-dimethyl-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NCc2csc(-c3ccn(C)n3)n2)n(C)n1
InChIInChI=1S/C13H15N7OS/c1-8-15-11(20(3)17-8)12(21)14-6-9-7-22-13(16-9)10-4-5-19(2)18-10/h4-5,7H,6H2,1-3H3,(H,14,21)
InChIKeyWZENRDCXPRIDJR-UHFFFAOYSA-N
MW317.38 g/mol
LogP0.91
Rot. Bonds4

About 2,5-dimethyl-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-1,2,4-triazole-3-carboxamide

2,5-dimethyl-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 139017319) has the molecular formula C13H15N7OS and a molecular weight of 317.38 g/mol. Its IUPAC name is 2,5-dimethyl-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-1,2,4-triazole-3-carboxamide
PubChem CID139017319
Molecular FormulaC13H15N7OS
Molecular Weight317.38 g/mol
Exact Mass317.11
IUPAC Name2,5-dimethyl-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NCc2csc(-c3ccn(C)n3)n2)n(C)n1
InChIInChI=1S/C13H15N7OS/c1-8-15-11(20(3)17-8)12(21)14-6-9-7-22-13(16-9)10-4-5-19(2)18-10/h4-5,7H,6H2,1-3H3,(H,14,21)
InChIKeyWZENRDCXPRIDJR-UHFFFAOYSA-N
XLogP0.91
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 2,5-dimethyl-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-1,2,4-triazole-3-carboxamide (CID 139017319) is 2,5-dimethyl-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)NCc2csc(-c3ccn(C)n3)n2)n(C)n1.
What is the InChIKey of 2,5-dimethyl-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is WZENRDCXPRIDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N7OS/c1-8-15-11(20(3)17-8)12(21)14-6-9-7-22-13(16-9)10-4-5-19(2)18-10/h4-5,7H,6H2,1-3H3,(H,14,21).
What are the key properties of 2,5-dimethyl-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-1,2,4-triazole-3-carboxamide?
2,5-dimethyl-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 317.38 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 139017319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).