2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

C20H19N3O2S — CID 2068341

IUPAC2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESC=CCn1c(SCC(=O)c2ccccc2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C20H19N3O2S/c1-3-13-23-19(16-9-11-17(25-2)12-10-16)21-22-20(23)26-14-18(24)15-7-5-4-6-8-15/h3-12H,1,13-14H2,2H3
InChIKeyMMOQAEIRXDWIAK-UHFFFAOYSA-N
MW365.46 g/mol
LogP4.11
Rot. Bonds8

About 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 2068341) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID2068341
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESC=CCn1c(SCC(=O)c2ccccc2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C20H19N3O2S/c1-3-13-23-19(16-9-11-17(25-2)12-10-16)21-22-20(23)26-14-18(24)15-7-5-4-6-8-15/h3-12H,1,13-14H2,2H3
InChIKeyMMOQAEIRXDWIAK-UHFFFAOYSA-N
XLogP4.11
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 54.11
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 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 2068341) is 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is C=CCn1c(SCC(=O)c2ccccc2)nnc1-c1ccc(OC)cc1.
What is the InChIKey of 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is MMOQAEIRXDWIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-3-13-23-19(16-9-11-17(25-2)12-10-16)21-22-20(23)26-14-18(24)15-7-5-4-6-8-15/h3-12H,1,13-14H2,2H3.
What are the key properties of 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 365.46 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 2068341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).