N-(5-chloro-2-methoxyphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H21ClN4O2S2 — CID 21013000

IUPACN-(5-chloro-2-methoxyphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1nnc(CSc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C24H21ClN4O2S2/c1-31-21-13-12-17(25)14-20(21)26-23(30)16-33-24-28-27-22(15-32-19-10-6-3-7-11-19)29(24)18-8-4-2-5-9-18/h2-14H,15-16H2,1H3,(H,26,30)
InChIKeyAPTQHVYWBPMLOV-UHFFFAOYSA-N
MW497.05 g/mol
LogP5.95
Rot. Bonds9

About N-(5-chloro-2-methoxyphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(5-chloro-2-methoxyphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 21013000) has the molecular formula C24H21ClN4O2S2 and a molecular weight of 497.05 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID21013000
Molecular FormulaC24H21ClN4O2S2
Molecular Weight497.05 g/mol
Exact Mass496.08
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1nnc(CSc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C24H21ClN4O2S2/c1-31-21-13-12-17(25)14-20(21)26-23(30)16-33-24-28-27-22(15-32-19-10-6-3-7-11-19)29(24)18-8-4-2-5-9-18/h2-14H,15-16H2,1H3,(H,26,30)
InChIKeyAPTQHVYWBPMLOV-UHFFFAOYSA-N
XLogP5.95
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.05
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,5-dichlorophenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21012896
N-(2,5-dichlorophenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013903
2-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 17337645
N-(5-chloro-2-methoxyphenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867107
N-(4-chlorophenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013999
N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2229588
N-(3-chlorophenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013867
2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 17136912
N-(5-chloro-2-methoxyphenyl)-3-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24589704
N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5308984
2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 21013906
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 978975

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 21013000) is N-(5-chloro-2-methoxyphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(Cl)cc1NC(=O)CSc1nnc(CSc2ccccc2)n1-c1ccccc1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is APTQHVYWBPMLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O2S2/c1-31-21-13-12-17(25)14-20(21)26-23(30)16-33-24-28-27-22(15-32-19-10-6-3-7-11-19)29(24)18-8-4-2-5-9-18/h2-14H,15-16H2,1H3,(H,26,30).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(5-chloro-2-methoxyphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 497.05 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 21013000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).