1-(4-chlorophenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C20H18ClN3OS2 — CID 4637718

IUPAC1-(4-chlorophenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC=CCn1c(CSc2ccccc2)nnc1SCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN3OS2/c1-2-12-24-19(14-26-17-6-4-3-5-7-17)22-23-20(24)27-13-18(25)15-8-10-16(21)11-9-15/h2-11H,1,12-14H2
InChIKeyZEFMBVDUJJROTQ-UHFFFAOYSA-N
MW415.97 g/mol
LogP5.38
Rot. Bonds9

About 1-(4-chlorophenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-chlorophenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 4637718) has the molecular formula C20H18ClN3OS2 and a molecular weight of 415.97 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID4637718
Molecular FormulaC20H18ClN3OS2
Molecular Weight415.97 g/mol
Exact Mass415.06
IUPAC Name1-(4-chlorophenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC=CCn1c(CSc2ccccc2)nnc1SCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN3OS2/c1-2-12-24-19(14-26-17-6-4-3-5-7-17)22-23-20(24)27-13-18(25)15-8-10-16(21)11-9-15/h2-11H,1,12-14H2
InChIKeyZEFMBVDUJJROTQ-UHFFFAOYSA-N
XLogP5.38
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.97
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 4637718) is 1-(4-chlorophenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is C=CCn1c(CSc2ccccc2)nnc1SCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is ZEFMBVDUJJROTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3OS2/c1-2-12-24-19(14-26-17-6-4-3-5-7-17)22-23-20(24)27-13-18(25)15-8-10-16(21)11-9-15/h2-11H,1,12-14H2.
What are the key properties of 1-(4-chlorophenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-chlorophenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 415.97 g/mol, XLogP of 5.38, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 4637718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).