1-(4-chlorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C17H14ClN3OS — CID 853334

IUPAC1-(4-chlorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1nnc(SCC(=O)c2ccc(Cl)cc2)n1-c1ccccc1
InChIInChI=1S/C17H14ClN3OS/c1-12-19-20-17(21(12)15-5-3-2-4-6-15)23-11-16(22)13-7-9-14(18)10-8-13/h2-10H,11H2,1H3
InChIKeyWRYFFPGPRPSYJH-UHFFFAOYSA-N
MW343.84 g/mol
LogP4.20
Rot. Bonds5

About 1-(4-chlorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(4-chlorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 853334) has the molecular formula C17H14ClN3OS and a molecular weight of 343.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID853334
Molecular FormulaC17H14ClN3OS
Molecular Weight343.84 g/mol
Exact Mass343.05
IUPAC Name1-(4-chlorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1nnc(SCC(=O)c2ccc(Cl)cc2)n1-c1ccccc1
InChIInChI=1S/C17H14ClN3OS/c1-12-19-20-17(21(12)15-5-3-2-4-6-15)23-11-16(22)13-7-9-14(18)10-8-13/h2-10H,11H2,1H3
InChIKeyWRYFFPGPRPSYJH-UHFFFAOYSA-N
XLogP4.20
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.84
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 3166788
1-(4-chlorophenyl)-2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2218930
1-(4-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 991286
2-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 15879978
1-(4-chlorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2037670
1-(4-chlorophenyl)-2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 22333111
2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1316163
2-[[5-(3-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
CID 21371197
1-(1,3-benzodioxol-5-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17446540
3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 3228160
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-methylthiophen-2-yl)ethanone
CID 18195245
2-[[5-(anilinomethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
CID 3842048

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 853334) is 1-(4-chlorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cc1nnc(SCC(=O)c2ccc(Cl)cc2)n1-c1ccccc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is WRYFFPGPRPSYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3OS/c1-12-19-20-17(21(12)15-5-3-2-4-6-15)23-11-16(22)13-7-9-14(18)10-8-13/h2-10H,11H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(4-chlorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 343.84 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 853334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).