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

C20H20N4O2S — CID 3851145

IUPAC2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESC=CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C20H20N4O2S/c1-3-13-24-19(15-9-11-17(26-2)12-10-15)22-23-20(24)27-14-18(25)21-16-7-5-4-6-8-16/h3-12H,1,13-14H2,2H3,(H,21,25)
InChIKeyGJQXSILNFLNLPP-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.87
Rot. Bonds8

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

2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 3851145) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID3851145
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESC=CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C20H20N4O2S/c1-3-13-24-19(15-9-11-17(26-2)12-10-15)22-23-20(24)27-14-18(25)21-16-7-5-4-6-8-16/h3-12H,1,13-14H2,2H3,(H,21,25)
InChIKeyGJQXSILNFLNLPP-UHFFFAOYSA-N
XLogP3.87
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.87
H-Bond Donors ≤ 51
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]-N-phenylacetamide?
The IUPAC name of 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 3851145) is 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is C=CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(OC)cc1.
What is the InChIKey of 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is GJQXSILNFLNLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-3-13-24-19(15-9-11-17(26-2)12-10-15)22-23-20(24)27-14-18(25)21-16-7-5-4-6-8-16/h3-12H,1,13-14H2,2H3,(H,21,25).
What are the key properties of 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 380.47 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 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]-N-phenylacetamide is sourced from PubChem (CID 3851145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).