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

C16H12ClN3OS — CID 157149831

IUPAC(4-chloro-3-methylphenyl)-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]methanone
SMILESCc1cc(C(=O)c2ccc(-n3cn[nH]c3=S)cc2)ccc1Cl
InChIInChI=1S/C16H12ClN3OS/c1-10-8-12(4-7-14(10)17)15(21)11-2-5-13(6-3-11)20-9-18-19-16(20)22/h2-9H,1H3,(H,19,22)
InChIKeyWGZNBPNTLXCMSN-UHFFFAOYSA-N
MW329.81 g/mol
LogP4.12
Rot. Bonds3

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

(4-chloro-3-methylphenyl)-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]methanone (PubChem CID 157149831) has the molecular formula C16H12ClN3OS and a molecular weight of 329.81 g/mol. Its IUPAC name is (4-chloro-3-methylphenyl)-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]methanone.

Molecular Properties

Compound Name(4-chloro-3-methylphenyl)-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]methanone
PubChem CID157149831
Molecular FormulaC16H12ClN3OS
Molecular Weight329.81 g/mol
Exact Mass329.04
IUPAC Name(4-chloro-3-methylphenyl)-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]methanone
SMILESCc1cc(C(=O)c2ccc(-n3cn[nH]c3=S)cc2)ccc1Cl
InChIInChI=1S/C16H12ClN3OS/c1-10-8-12(4-7-14(10)17)15(21)11-2-5-13(6-3-11)20-9-18-19-16(20)22/h2-9H,1H3,(H,19,22)
InChIKeyWGZNBPNTLXCMSN-UHFFFAOYSA-N
XLogP4.12
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 54.12
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
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N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzamide
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[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
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5-(2-Chlorobenzyl)-4-(3-acetylphenyl)-2,4-dihydro-[1,2,4]triazole-3-thione
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(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
2-(4-chloro-3-methylphenyl)-1-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]ethanone
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1-[4-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone
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Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylphenyl)-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]methanone?
The IUPAC name of (4-chloro-3-methylphenyl)-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]methanone (CID 157149831) is (4-chloro-3-methylphenyl)-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]methanone.
What is the SMILES notation for (4-chloro-3-methylphenyl)-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]methanone?
The canonical SMILES for (4-chloro-3-methylphenyl)-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]methanone is Cc1cc(C(=O)c2ccc(-n3cn[nH]c3=S)cc2)ccc1Cl.
What is the InChIKey of (4-chloro-3-methylphenyl)-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]methanone?
The InChIKey is WGZNBPNTLXCMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3OS/c1-10-8-12(4-7-14(10)17)15(21)11-2-5-13(6-3-11)20-9-18-19-16(20)22/h2-9H,1H3,(H,19,22).
What are the key properties of (4-chloro-3-methylphenyl)-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]methanone?
(4-chloro-3-methylphenyl)-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]methanone has a molecular weight of 329.81 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylphenyl)-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]methanone is sourced from PubChem (CID 157149831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).