2-(4-chloro-3-methylphenyl)-1-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]ethanone

C17H14ClN3OS — CID 162060667

IUPAC2-(4-chloro-3-methylphenyl)-1-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]ethanone
SMILESCc1cc(CC(=O)c2ccc(-n3cn[nH]c3=S)cc2)ccc1Cl
InChIInChI=1S/C17H14ClN3OS/c1-11-8-12(2-7-15(11)18)9-16(22)13-3-5-14(6-4-13)21-10-19-20-17(21)23/h2-8,10H,9H2,1H3,(H,20,23)
InChIKeyYZUJVQRNFFGZMU-UHFFFAOYSA-N
MW343.84 g/mol
LogP4.32
Rot. Bonds4

About 2-(4-chloro-3-methylphenyl)-1-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]ethanone

2-(4-chloro-3-methylphenyl)-1-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]ethanone (PubChem CID 162060667) has the molecular formula C17H14ClN3OS and a molecular weight of 343.84 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenyl)-1-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenyl)-1-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]ethanone
PubChem CID162060667
Molecular FormulaC17H14ClN3OS
Molecular Weight343.84 g/mol
Exact Mass343.05
IUPAC Name2-(4-chloro-3-methylphenyl)-1-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]ethanone
SMILESCc1cc(CC(=O)c2ccc(-n3cn[nH]c3=S)cc2)ccc1Cl
InChIInChI=1S/C17H14ClN3OS/c1-11-8-12(2-7-15(11)18)9-16(22)13-3-5-14(6-4-13)21-10-19-20-17(21)23/h2-8,10H,9H2,1H3,(H,20,23)
InChIKeyYZUJVQRNFFGZMU-UHFFFAOYSA-N
XLogP4.32
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.84
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-Acetylphenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 1298618
[4-Chloro-3-(trifluoromethyl)phenyl]-[4-(1,3,4-thiadiazol-2-ylamino)phenyl]methanone
CID 73295564
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzamide
CID 147277364
[4-chloro-3-(trifluoromethyl)phenyl]-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]methanone
CID 151768103
[4-Chloro-3-(trifluoromethyl)phenyl]-[4-(5-sulfanyl-1,5-dihydro-1,2,4-triazol-4-yl)phenyl]methanone
CID 156694737
2-[4-chloro-3-(trifluoromethyl)anilino]-1-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]ethanone
CID 161981692
1-[4-[4-[[4-(3-Chloro-4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]phenyl]ethanone
CID 17481873
5-(2-Chlorobenzyl)-4-(3-acetylphenyl)-2,4-dihydro-[1,2,4]triazole-3-thione
CID 11382333
(4-Chloro-3-methylphenyl)-[4-(1,3,4-thiadiazol-2-ylamino)phenyl]methanone
CID 118230856
(4-chloro-3-methylphenyl)-(4-isothiocyanatophenyl)methanone;(4-chloro-3-methylphenyl)-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]methanone
CID 157149829
(4-chloro-3-methylphenyl)-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]methanone
CID 157149831
1-[4-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone
CID 2384596

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenyl)-1-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]ethanone?
The IUPAC name of 2-(4-chloro-3-methylphenyl)-1-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]ethanone (CID 162060667) is 2-(4-chloro-3-methylphenyl)-1-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]ethanone.
What is the SMILES notation for 2-(4-chloro-3-methylphenyl)-1-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]ethanone?
The canonical SMILES for 2-(4-chloro-3-methylphenyl)-1-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]ethanone is Cc1cc(CC(=O)c2ccc(-n3cn[nH]c3=S)cc2)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenyl)-1-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]ethanone?
The InChIKey is YZUJVQRNFFGZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3OS/c1-11-8-12(2-7-15(11)18)9-16(22)13-3-5-14(6-4-13)21-10-19-20-17(21)23/h2-8,10H,9H2,1H3,(H,20,23).
What are the key properties of 2-(4-chloro-3-methylphenyl)-1-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]ethanone?
2-(4-chloro-3-methylphenyl)-1-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]ethanone has a molecular weight of 343.84 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenyl)-1-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]ethanone is sourced from PubChem (CID 162060667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).