[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone

C20H17N5OS — CID 3377902

IUPAC[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone
SMILESCc1ccc(-c2nc(NCc3cccs3)n(C(=O)c3ccncc3)n2)cc1
InChIInChI=1S/C20H17N5OS/c1-14-4-6-15(7-5-14)18-23-20(22-13-17-3-2-12-27-17)25(24-18)19(26)16-8-10-21-11-9-16/h2-12H,13H2,1H3,(H,22,23,24)
InChIKeyXXLSEGICLXFMOX-UHFFFAOYSA-N
MW375.46 g/mol
LogP4.01
Rot. Bonds5

About [3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone

[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone (PubChem CID 3377902) has the molecular formula C20H17N5OS and a molecular weight of 375.46 g/mol. Its IUPAC name is [3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone
PubChem CID3377902
Molecular FormulaC20H17N5OS
Molecular Weight375.46 g/mol
Exact Mass375.12
IUPAC Name[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone
SMILESCc1ccc(-c2nc(NCc3cccs3)n(C(=O)c3ccncc3)n2)cc1
InChIInChI=1S/C20H17N5OS/c1-14-4-6-15(7-5-14)18-23-20(22-13-17-3-2-12-27-17)25(24-18)19(26)16-8-10-21-11-9-16/h2-12H,13H2,1H3,(H,22,23,24)
InChIKeyXXLSEGICLXFMOX-UHFFFAOYSA-N
XLogP4.01
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone with MolForge

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

Launch Full Analysis

Related Compounds

[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-phenylmethanone
CID 3570564
(2-methylphenyl)-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 3374562
phenyl-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 2973632
(2-methoxyphenyl)-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 3882534
2-methoxy-1-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone
CID 3891807
(4-fluorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 2971989
(4-chlorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 3938972
(3-methoxyphenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 4010869
[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
CID 2982856
1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone
CID 2980597
furan-2-yl-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 5138150
2-methyl-1-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one
CID 3313878

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone (CID 3377902) is [3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone is Cc1ccc(-c2nc(NCc3cccs3)n(C(=O)c3ccncc3)n2)cc1.
What is the InChIKey of [3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone?
The InChIKey is XXLSEGICLXFMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5OS/c1-14-4-6-15(7-5-14)18-23-20(22-13-17-3-2-12-27-17)25(24-18)19(26)16-8-10-21-11-9-16/h2-12H,13H2,1H3,(H,22,23,24).
What are the key properties of [3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone?
[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone has a molecular weight of 375.46 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 3377902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).