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

C20H21N5O — CID 53192254

IUPAC(4-methylphenyl)-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCCC(c3nc(-c4cccnc4)n[nH]3)C2)cc1
InChIInChI=1S/C20H21N5O/c1-14-6-8-15(9-7-14)20(26)25-11-3-5-17(13-25)19-22-18(23-24-19)16-4-2-10-21-12-16/h2,4,6-10,12,17H,3,5,11,13H2,1H3,(H,22,23,24)
InChIKeyAOUCFJXPMWTBPL-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.19
Rot. Bonds3

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

(4-methylphenyl)-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone (PubChem CID 53192254) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is (4-methylphenyl)-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
PubChem CID53192254
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name(4-methylphenyl)-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCCC(c3nc(-c4cccnc4)n[nH]3)C2)cc1
InChIInChI=1S/C20H21N5O/c1-14-6-8-15(9-7-14)20(26)25-11-3-5-17(13-25)19-22-18(23-24-19)16-4-2-10-21-12-16/h2,4,6-10,12,17H,3,5,11,13H2,1H3,(H,22,23,24)
InChIKeyAOUCFJXPMWTBPL-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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of (4-methylphenyl)-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone (CID 53192254) is (4-methylphenyl)-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-methylphenyl)-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for (4-methylphenyl)-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone is Cc1ccc(C(=O)N2CCCC(c3nc(-c4cccnc4)n[nH]3)C2)cc1.
What is the InChIKey of (4-methylphenyl)-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is AOUCFJXPMWTBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O/c1-14-6-8-15(9-7-14)20(26)25-11-3-5-17(13-25)19-22-18(23-24-19)16-4-2-10-21-12-16/h2,4,6-10,12,17H,3,5,11,13H2,1H3,(H,22,23,24).
What are the key properties of (4-methylphenyl)-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
(4-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 (4-methylphenyl)-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 53192254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).