N-benzyl-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

C24H22ClN5OS — CID 2346983

IUPACN-benzyl-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCc1c(Cl)cccc1-n1c(SCC(=O)N(C)Cc2ccccc2)nnc1-c1ccncc1
InChIInChI=1S/C24H22ClN5OS/c1-17-20(25)9-6-10-21(17)30-23(19-11-13-26-14-12-19)27-28-24(30)32-16-22(31)29(2)15-18-7-4-3-5-8-18/h3-14H,15-16H2,1-2H3
InChIKeyRYFFRNYJUZOTIH-UHFFFAOYSA-N
MW463.99 g/mol
LogP5.04
Rot. Bonds7

About N-benzyl-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

N-benzyl-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 2346983) has the molecular formula C24H22ClN5OS and a molecular weight of 463.99 g/mol. Its IUPAC name is N-benzyl-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
PubChem CID2346983
Molecular FormulaC24H22ClN5OS
Molecular Weight463.99 g/mol
Exact Mass463.12
IUPAC NameN-benzyl-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCc1c(Cl)cccc1-n1c(SCC(=O)N(C)Cc2ccccc2)nnc1-c1ccncc1
InChIInChI=1S/C24H22ClN5OS/c1-17-20(25)9-6-10-21(17)30-23(19-11-13-26-14-12-19)27-28-24(30)32-16-22(31)29(2)15-18-7-4-3-5-8-18/h3-14H,15-16H2,1-2H3
InChIKeyRYFFRNYJUZOTIH-UHFFFAOYSA-N
XLogP5.04
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.99
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chlorophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1122655
6-(2-chlorophenyl)-3-pyridin-4-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 665851
2-(4-Phenethyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-piperidin-1-yl-ethanone
CID 645730
2-[4-(2-Ethyl-phenyl)-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-methyl-acetamide
CID 646117
N,N-Diethyl-2-(4-phenethyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 650997
2-{[4-ethyl-5-(4-pyridyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-[4-(4-fluorophenyl)piperazino]-1-ethanone
CID 663952
N-(3-chlorophenyl)-2-{[4-[2-(1-piperidinyl)ethyl]-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1034592
N-Benzyl-2-(4-benzyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1136207
1-({[4-ethyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}acetyl)indoline
CID 1292683
3-[(2,6-Dichlorophenyl)methylthio]-4-prop-2-enyl-5-(3-pyridyl)-1,2,4-triazole
CID 1991853
7-[[4-(2,6-Diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2108273
7-[[4-(2,4-Dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2549560

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (CID 2346983) is N-benzyl-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is Cc1c(Cl)cccc1-n1c(SCC(=O)N(C)Cc2ccccc2)nnc1-c1ccncc1.
What is the InChIKey of N-benzyl-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The InChIKey is RYFFRNYJUZOTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5OS/c1-17-20(25)9-6-10-21(17)30-23(19-11-13-26-14-12-19)27-28-24(30)32-16-22(31)29(2)15-18-7-4-3-5-8-18/h3-14H,15-16H2,1-2H3.
What are the key properties of N-benzyl-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
N-benzyl-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 463.99 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 2346983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).