[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone

C21H18N4O2S — CID 2208087

IUPAC[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc(CNc2nc(-c3ccccc3)nn2C(=O)c2cccs2)cc1
InChIInChI=1S/C21H18N4O2S/c1-27-17-11-9-15(10-12-17)14-22-21-23-19(16-6-3-2-4-7-16)24-25(21)20(26)18-8-5-13-28-18/h2-13H,14H2,1H3,(H,22,23,24)
InChIKeyWWVPZBWEXGAIPW-UHFFFAOYSA-N
MW390.47 g/mol
LogP4.32
Rot. Bonds6

About [5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone

[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone (PubChem CID 2208087) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is [5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
PubChem CID2208087
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc(CNc2nc(-c3ccccc3)nn2C(=O)c2cccs2)cc1
InChIInChI=1S/C21H18N4O2S/c1-27-17-11-9-15(10-12-17)14-22-21-23-19(16-6-3-2-4-7-16)24-25(21)20(26)18-8-5-13-28-18/h2-13H,14H2,1H3,(H,22,23,24)
InChIKeyWWVPZBWEXGAIPW-UHFFFAOYSA-N
XLogP4.32
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone (CID 2208087) is [5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone is COc1ccc(CNc2nc(-c3ccccc3)nn2C(=O)c2cccs2)cc1.
What is the InChIKey of [5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
The InChIKey is WWVPZBWEXGAIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-27-17-11-9-15(10-12-17)14-22-21-23-19(16-6-3-2-4-7-16)24-25(21)20(26)18-8-5-13-28-18/h2-13H,14H2,1H3,(H,22,23,24).
What are the key properties of [5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone has a molecular weight of 390.47 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 2208087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).