(3-methylphenyl)-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone

C20H21N5O — CID 53192253

IUPAC(3-methylphenyl)-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCCC(c3nc(-c4cccnc4)n[nH]3)C2)c1
InChIInChI=1S/C20H21N5O/c1-14-5-2-6-15(11-14)20(26)25-10-4-8-17(13-25)19-22-18(23-24-19)16-7-3-9-21-12-16/h2-3,5-7,9,11-12,17H,4,8,10,13H2,1H3,(H,22,23,24)
InChIKeyWPKQUYZKSJDTRH-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.19
Rot. Bonds3

About (3-methylphenyl)-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone

(3-methylphenyl)-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone (PubChem CID 53192253) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is (3-methylphenyl)-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-methylphenyl)-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
PubChem CID53192253
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name(3-methylphenyl)-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCCC(c3nc(-c4cccnc4)n[nH]3)C2)c1
InChIInChI=1S/C20H21N5O/c1-14-5-2-6-15(11-14)20(26)25-10-4-8-17(13-25)19-22-18(23-24-19)16-7-3-9-21-12-16/h2-3,5-7,9,11-12,17H,4,8,10,13H2,1H3,(H,22,23,24)
InChIKeyWPKQUYZKSJDTRH-UHFFFAOYSA-N
XLogP3.19
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3-methylphenyl)-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone 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 (3-methylphenyl)-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of (3-methylphenyl)-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone (CID 53192253) is (3-methylphenyl)-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-methylphenyl)-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for (3-methylphenyl)-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone is Cc1cccc(C(=O)N2CCCC(c3nc(-c4cccnc4)n[nH]3)C2)c1.
What is the InChIKey of (3-methylphenyl)-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is WPKQUYZKSJDTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O/c1-14-5-2-6-15(11-14)20(26)25-10-4-8-17(13-25)19-22-18(23-24-19)16-7-3-9-21-12-16/h2-3,5-7,9,11-12,17H,4,8,10,13H2,1H3,(H,22,23,24).
What are the key properties of (3-methylphenyl)-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
(3-methylphenyl)-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 347.42 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 53192253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).