1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

C10H8ClN3OS — CID 712812

IUPAC1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESO=C(CSc1ncn[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C10H8ClN3OS/c11-8-3-1-7(2-4-8)9(15)5-16-10-12-6-13-14-10/h1-4,6H,5H2,(H,12,13,14)
InChIKeyRSNLYCRIAONWJZ-UHFFFAOYSA-N
MW253.71 g/mol
LogP2.43
Rot. Bonds4

About 1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (PubChem CID 712812) has the molecular formula C10H8ClN3OS and a molecular weight of 253.71 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
PubChem CID712812
Molecular FormulaC10H8ClN3OS
Molecular Weight253.71 g/mol
Exact Mass253.01
IUPAC Name1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESO=C(CSc1ncn[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C10H8ClN3OS/c11-8-3-1-7(2-4-8)9(15)5-16-10-12-6-13-14-10/h1-4,6H,5H2,(H,12,13,14)
InChIKeyRSNLYCRIAONWJZ-UHFFFAOYSA-N
XLogP2.43
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-Chlorobenzyl)Thio]-1H-1,2,4-Triazole
CID 719011
1-(4-chlorophenyl)-3-(1H-1,2,4-triazol-3-ylsulfanyl)-2-propen-1-one
CID 1478923
Stk071589
CID 569519
1-(4-ethylphenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 648299
1-(4-tert-butylphenyl)-2-(1H-1,2,4-triazol-3-ylthio)ethanone
CID 2241608
1-(4-isopropylphenyl)-2-(4H-1,2,4-triazol-3-ylthio)ethanone
CID 715443
1-p-Tolyl-2-(4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 576797
1,2-diphenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 2933535
1-(2,4-Dimethyl-phenyl)-2-(4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 583717
(E)-1-(4-chlorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one
CID 5716612
2-Propen-1-one, 3-((4-amino-4H-1,2,4-triazol-3-yl)thio)-1-phenyl-
CID 6449597
1-(4-fluorophenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 696302

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (CID 712812) is 1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is O=C(CSc1ncn[nH]1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The InChIKey is RSNLYCRIAONWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3OS/c11-8-3-1-7(2-4-8)9(15)5-16-10-12-6-13-14-10/h1-4,6H,5H2,(H,12,13,14).
What are the key properties of 1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone has a molecular weight of 253.71 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 712812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).