N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-phenyltriazole-4-carboxamide

C20H16ClN5OS — CID 71795615

IUPACN-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-phenyltriazole-4-carboxamide
SMILESCc1nc(-c2ccccc2Cl)sc1CNC(=O)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C20H16ClN5OS/c1-13-18(28-20(24-13)15-9-5-6-10-16(15)21)12-22-19(27)17-11-23-26(25-17)14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H,22,27)
InChIKeyMSCIHOGPGBQAJI-UHFFFAOYSA-N
MW409.90 g/mol
LogP4.28
Rot. Bonds5

About N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-phenyltriazole-4-carboxamide

N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-phenyltriazole-4-carboxamide (PubChem CID 71795615) has the molecular formula C20H16ClN5OS and a molecular weight of 409.90 g/mol. Its IUPAC name is N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-phenyltriazole-4-carboxamide
PubChem CID71795615
Molecular FormulaC20H16ClN5OS
Molecular Weight409.90 g/mol
Exact Mass409.08
IUPAC NameN-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-phenyltriazole-4-carboxamide
SMILESCc1nc(-c2ccccc2Cl)sc1CNC(=O)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C20H16ClN5OS/c1-13-18(28-20(24-13)15-9-5-6-10-16(15)21)12-22-19(27)17-11-23-26(25-17)14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H,22,27)
InChIKeyMSCIHOGPGBQAJI-UHFFFAOYSA-N
XLogP4.28
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-phenyltriazole-4-carboxamide?
The IUPAC name of N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-phenyltriazole-4-carboxamide (CID 71795615) is N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-phenyltriazole-4-carboxamide?
The canonical SMILES for N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-phenyltriazole-4-carboxamide is Cc1nc(-c2ccccc2Cl)sc1CNC(=O)c1cnn(-c2ccccc2)n1.
What is the InChIKey of N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-phenyltriazole-4-carboxamide?
The InChIKey is MSCIHOGPGBQAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5OS/c1-13-18(28-20(24-13)15-9-5-6-10-16(15)21)12-22-19(27)17-11-23-26(25-17)14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H,22,27).
What are the key properties of N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-phenyltriazole-4-carboxamide?
N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-phenyltriazole-4-carboxamide has a molecular weight of 409.90 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-phenyltriazole-4-carboxamide is sourced from PubChem (CID 71795615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).