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

C31H22Cl2N4O2S2 — CID 157149829

IUPAC(4-chloro-3-methylphenyl)-(4-isothiocyanatophenyl)methanone;(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.Cc1cc(C(=O)c2ccc(N=C=S)cc2)ccc1Cl
InChIInChI=1S/C16H12ClN3OS.C15H10ClNOS/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;1-10-8-12(4-7-14(10)16)15(18)11-2-5-13(6-3-11)17-9-19/h2-9H,1H3,(H,19,22);2-8H,1H3
InChIKeyALCWLMZRSIFMJH-UHFFFAOYSA-N
MW617.58 g/mol
LogP8.74
Rot. Bonds6

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

(4-chloro-3-methylphenyl)-(4-isothiocyanatophenyl)methanone;(4-chloro-3-methylphenyl)-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]methanone (PubChem CID 157149829) has the molecular formula C31H22Cl2N4O2S2 and a molecular weight of 617.58 g/mol. Its IUPAC name is (4-chloro-3-methylphenyl)-(4-isothiocyanatophenyl)methanone;(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-isothiocyanatophenyl)methanone;(4-chloro-3-methylphenyl)-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]methanone
PubChem CID157149829
Molecular FormulaC31H22Cl2N4O2S2
Molecular Weight617.58 g/mol
Exact Mass616.06
IUPAC Name(4-chloro-3-methylphenyl)-(4-isothiocyanatophenyl)methanone;(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.Cc1cc(C(=O)c2ccc(N=C=S)cc2)ccc1Cl
InChIInChI=1S/C16H12ClN3OS.C15H10ClNOS/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;1-10-8-12(4-7-14(10)16)15(18)11-2-5-13(6-3-11)17-9-19/h2-9H,1H3,(H,19,22);2-8H,1H3
InChIKeyALCWLMZRSIFMJH-UHFFFAOYSA-N
XLogP8.74
TPSA80.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.58
LogP ≤ 58.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[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
(4-chloro-3-methylphenyl)-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]methanone
CID 157149831
2-(4-chloro-3-methylphenyl)-1-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]ethanone
CID 162060667

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylphenyl)-(4-isothiocyanatophenyl)methanone;(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-isothiocyanatophenyl)methanone;(4-chloro-3-methylphenyl)-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]methanone (CID 157149829) is (4-chloro-3-methylphenyl)-(4-isothiocyanatophenyl)methanone;(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-isothiocyanatophenyl)methanone;(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-isothiocyanatophenyl)methanone;(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.Cc1cc(C(=O)c2ccc(N=C=S)cc2)ccc1Cl.
What is the InChIKey of (4-chloro-3-methylphenyl)-(4-isothiocyanatophenyl)methanone;(4-chloro-3-methylphenyl)-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]methanone?
The InChIKey is ALCWLMZRSIFMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3OS.C15H10ClNOS/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;1-10-8-12(4-7-14(10)16)15(18)11-2-5-13(6-3-11)17-9-19/h2-9H,1H3,(H,19,22);2-8H,1H3.
What are the key properties of (4-chloro-3-methylphenyl)-(4-isothiocyanatophenyl)methanone;(4-chloro-3-methylphenyl)-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]methanone?
(4-chloro-3-methylphenyl)-(4-isothiocyanatophenyl)methanone;(4-chloro-3-methylphenyl)-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]methanone has a molecular weight of 617.58 g/mol, XLogP of 8.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylphenyl)-(4-isothiocyanatophenyl)methanone;(4-chloro-3-methylphenyl)-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]methanone is sourced from PubChem (CID 157149829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).