N-(3-chloro-4-cyanophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H14ClN5OS — CID 7817801

IUPACN-(3-chloro-4-cyanophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nc(SCC(=O)Nc3ccc(C#N)c(Cl)c3)n[nH]2)cc1
InChIInChI=1S/C18H14ClN5OS/c1-11-2-4-12(5-3-11)17-22-18(24-23-17)26-10-16(25)21-14-7-6-13(9-20)15(19)8-14/h2-8H,10H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyXPHZZPYGADOTBZ-UHFFFAOYSA-N
MW383.86 g/mol
LogP4.04
Rot. Bonds5

About N-(3-chloro-4-cyanophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-chloro-4-cyanophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 7817801) has the molecular formula C18H14ClN5OS and a molecular weight of 383.86 g/mol. Its IUPAC name is N-(3-chloro-4-cyanophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-cyanophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID7817801
Molecular FormulaC18H14ClN5OS
Molecular Weight383.86 g/mol
Exact Mass383.06
IUPAC NameN-(3-chloro-4-cyanophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nc(SCC(=O)Nc3ccc(C#N)c(Cl)c3)n[nH]2)cc1
InChIInChI=1S/C18H14ClN5OS/c1-11-2-4-12(5-3-11)17-22-18(24-23-17)26-10-16(25)21-14-7-6-13(9-20)15(19)8-14/h2-8H,10H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyXPHZZPYGADOTBZ-UHFFFAOYSA-N
XLogP4.04
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.86
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-cyanophenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16604357
N-(3,4-difluorophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7818616
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 4025081
N-(5-chloro-2-cyanophenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21381111
N,N-dimethyl-4-[[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 7818799
2-[4-[[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]acetic acid
CID 17246525
N-(2-chloro-4-methylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7723703
N-(3-chloro-4-cyanophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16604616
N-(5-chloro-2-methylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3979106
2-[[5-(4-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide
CID 8708644
N-[4-(difluoromethylsulfanyl)phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7818559
2-chloro-5-[[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7263483

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-cyanophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-cyanophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 7817801) is N-(3-chloro-4-cyanophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-cyanophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-cyanophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-c2nc(SCC(=O)Nc3ccc(C#N)c(Cl)c3)n[nH]2)cc1.
What is the InChIKey of N-(3-chloro-4-cyanophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XPHZZPYGADOTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5OS/c1-11-2-4-12(5-3-11)17-22-18(24-23-17)26-10-16(25)21-14-7-6-13(9-20)15(19)8-14/h2-8H,10H2,1H3,(H,21,25)(H,22,23,24).
What are the key properties of N-(3-chloro-4-cyanophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-chloro-4-cyanophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 383.86 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-cyanophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 7817801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).