1-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one

C17H18N4O2S — CID 2972880

IUPAC1-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one
SMILESCCC(=O)n1nc(-c2ccc(OC)cc2)nc1NCc1cccs1
InChIInChI=1S/C17H18N4O2S/c1-3-15(22)21-17(18-11-14-5-4-10-24-14)19-16(20-21)12-6-8-13(23-2)9-7-12/h4-10H,3,11H2,1-2H3,(H,18,19,20)
InChIKeyPTSKNIVDHJZHGS-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.68
Rot. Bonds6

About 1-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one

1-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one (PubChem CID 2972880) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one
PubChem CID2972880
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name1-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one
SMILESCCC(=O)n1nc(-c2ccc(OC)cc2)nc1NCc1cccs1
InChIInChI=1S/C17H18N4O2S/c1-3-15(22)21-17(18-11-14-5-4-10-24-14)19-16(20-21)12-6-8-13(23-2)9-7-12/h4-10H,3,11H2,1-2H3,(H,18,19,20)
InChIKeyPTSKNIVDHJZHGS-UHFFFAOYSA-N
XLogP3.68
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one 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 1-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one?
The IUPAC name of 1-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one (CID 2972880) is 1-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one.
What is the SMILES notation for 1-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one?
The canonical SMILES for 1-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one is CCC(=O)n1nc(-c2ccc(OC)cc2)nc1NCc1cccs1.
What is the InChIKey of 1-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one?
The InChIKey is PTSKNIVDHJZHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-3-15(22)21-17(18-11-14-5-4-10-24-14)19-16(20-21)12-6-8-13(23-2)9-7-12/h4-10H,3,11H2,1-2H3,(H,18,19,20).
What are the key properties of 1-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one?
1-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one has a molecular weight of 342.42 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one is sourced from PubChem (CID 2972880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).