1-(4-methoxyphenyl)-2-[[4-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C21H21N3O2S — CID 991275

IUPAC1-(4-methoxyphenyl)-2-[[4-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC=C(C)Cn1c(SCC(=O)c2ccc(OC)cc2)nnc1-c1ccccc1
InChIInChI=1S/C21H21N3O2S/c1-15(2)13-24-20(17-7-5-4-6-8-17)22-23-21(24)27-14-19(25)16-9-11-18(26-3)12-10-16/h4-12H,1,13-14H2,2-3H3
InChIKeyYBCVVXAWDGPCCK-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.50
Rot. Bonds8

About 1-(4-methoxyphenyl)-2-[[4-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-methoxyphenyl)-2-[[4-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 991275) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[[4-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[[4-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID991275
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name1-(4-methoxyphenyl)-2-[[4-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC=C(C)Cn1c(SCC(=O)c2ccc(OC)cc2)nnc1-c1ccccc1
InChIInChI=1S/C21H21N3O2S/c1-15(2)13-24-20(17-7-5-4-6-8-17)22-23-21(24)27-14-19(25)16-9-11-18(26-3)12-10-16/h4-12H,1,13-14H2,2-3H3
InChIKeyYBCVVXAWDGPCCK-UHFFFAOYSA-N
XLogP4.50
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.50
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-methoxyphenyl)-2-[[4-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-methoxyphenyl)-2-[[4-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 991275) is 1-(4-methoxyphenyl)-2-[[4-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[[4-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[[4-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is C=C(C)Cn1c(SCC(=O)c2ccc(OC)cc2)nnc1-c1ccccc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[[4-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is YBCVVXAWDGPCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-15(2)13-24-20(17-7-5-4-6-8-17)22-23-21(24)27-14-19(25)16-9-11-18(26-3)12-10-16/h4-12H,1,13-14H2,2-3H3.
What are the key properties of 1-(4-methoxyphenyl)-2-[[4-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-methoxyphenyl)-2-[[4-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 379.49 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[[4-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 991275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).