1-(5-chloro-2-methylphenyl)-5-methyl-N-(1,3-thiazol-2-yl)triazole-4-carboxamide

C14H12ClN5OS — CID 9151604

IUPAC1-(5-chloro-2-methylphenyl)-5-methyl-N-(1,3-thiazol-2-yl)triazole-4-carboxamide
SMILESCc1ccc(Cl)cc1-n1nnc(C(=O)Nc2nccs2)c1C
InChIInChI=1S/C14H12ClN5OS/c1-8-3-4-10(15)7-11(8)20-9(2)12(18-19-20)13(21)17-14-16-5-6-22-14/h3-7H,1-2H3,(H,16,17,21)
InChIKeyCUPOINCICHNMSO-UHFFFAOYSA-N
MW333.80 g/mol
LogP3.25
Rot. Bonds3

About 1-(5-chloro-2-methylphenyl)-5-methyl-N-(1,3-thiazol-2-yl)triazole-4-carboxamide

1-(5-chloro-2-methylphenyl)-5-methyl-N-(1,3-thiazol-2-yl)triazole-4-carboxamide (PubChem CID 9151604) has the molecular formula C14H12ClN5OS and a molecular weight of 333.80 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-5-methyl-N-(1,3-thiazol-2-yl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-5-methyl-N-(1,3-thiazol-2-yl)triazole-4-carboxamide
PubChem CID9151604
Molecular FormulaC14H12ClN5OS
Molecular Weight333.80 g/mol
Exact Mass333.05
IUPAC Name1-(5-chloro-2-methylphenyl)-5-methyl-N-(1,3-thiazol-2-yl)triazole-4-carboxamide
SMILESCc1ccc(Cl)cc1-n1nnc(C(=O)Nc2nccs2)c1C
InChIInChI=1S/C14H12ClN5OS/c1-8-3-4-10(15)7-11(8)20-9(2)12(18-19-20)13(21)17-14-16-5-6-22-14/h3-7H,1-2H3,(H,16,17,21)
InChIKeyCUPOINCICHNMSO-UHFFFAOYSA-N
XLogP3.25
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-5-methyl-N-(1,3-thiazol-2-yl)triazole-4-carboxamide?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-5-methyl-N-(1,3-thiazol-2-yl)triazole-4-carboxamide (CID 9151604) is 1-(5-chloro-2-methylphenyl)-5-methyl-N-(1,3-thiazol-2-yl)triazole-4-carboxamide.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-5-methyl-N-(1,3-thiazol-2-yl)triazole-4-carboxamide?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-5-methyl-N-(1,3-thiazol-2-yl)triazole-4-carboxamide is Cc1ccc(Cl)cc1-n1nnc(C(=O)Nc2nccs2)c1C.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-5-methyl-N-(1,3-thiazol-2-yl)triazole-4-carboxamide?
The InChIKey is CUPOINCICHNMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5OS/c1-8-3-4-10(15)7-11(8)20-9(2)12(18-19-20)13(21)17-14-16-5-6-22-14/h3-7H,1-2H3,(H,16,17,21).
What are the key properties of 1-(5-chloro-2-methylphenyl)-5-methyl-N-(1,3-thiazol-2-yl)triazole-4-carboxamide?
1-(5-chloro-2-methylphenyl)-5-methyl-N-(1,3-thiazol-2-yl)triazole-4-carboxamide has a molecular weight of 333.80 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-5-methyl-N-(1,3-thiazol-2-yl)triazole-4-carboxamide is sourced from PubChem (CID 9151604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).