(3S)-3-[2-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]piperidine-1-carboxamide

C20H22N6O — CID 97281709

IUPAC(3S)-3-[2-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]piperidine-1-carboxamide
SMILESCc1ccccc1-n1nc(-c2ccncc2)nc1[C@H]1CCCN(C(N)=O)C1
InChIInChI=1S/C20H22N6O/c1-14-5-2-3-7-17(14)26-19(16-6-4-12-25(13-16)20(21)27)23-18(24-26)15-8-10-22-11-9-15/h2-3,5,7-11,16H,4,6,12-13H2,1H3,(H2,21,27)/t16-/m0/s1
InChIKeyMRFJKGVXGIUMJU-INIZCTEOSA-N
MW362.44 g/mol
LogP2.90
Rot. Bonds3

About (3S)-3-[2-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]piperidine-1-carboxamide

(3S)-3-[2-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]piperidine-1-carboxamide (PubChem CID 97281709) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is (3S)-3-[2-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[2-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]piperidine-1-carboxamide
PubChem CID97281709
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name(3S)-3-[2-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]piperidine-1-carboxamide
SMILESCc1ccccc1-n1nc(-c2ccncc2)nc1[C@H]1CCCN(C(N)=O)C1
InChIInChI=1S/C20H22N6O/c1-14-5-2-3-7-17(14)26-19(16-6-4-12-25(13-16)20(21)27)23-18(24-26)15-8-10-22-11-9-15/h2-3,5,7-11,16H,4,6,12-13H2,1H3,(H2,21,27)/t16-/m0/s1
InChIKeyMRFJKGVXGIUMJU-INIZCTEOSA-N
XLogP2.90
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[2-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]piperidine-1-carboxamide with MolForge

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Related Compounds

4-[1-benzyl-5-(1-methylpiperidin-3-yl)-1,2,4-triazol-3-yl]pyridine
CID 72881047
cyclohexen-1-yl-[3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone
CID 45220263
[3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 45173789
(2S)-1-[(3R)-3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylpropan-1-one
CID 29258174
1-methyl-4-(2-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)piperidin-2-one
CID 155965920
5-methyl-1-(2-methylphenyl)-3-phenyl-1,2,4-triazole
CID 71073412
1-[(3R)-3-(2-pyridin-2-yl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 51583286
(2-methylphenyl)-[3-[2-(4-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 53137639
(2S)-2-[2-(2-methylphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide
CID 72843936
cyclopentyl-[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 46965157
pyridin-4-yl-[(3R)-3-(2-pyridin-2-yl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 51590860
tert-butyl 5-[2-(2-methylphenyl)pyrazol-3-yl]azocane-1-carboxylate
CID 168971846

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]piperidine-1-carboxamide?
The IUPAC name of (3S)-3-[2-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]piperidine-1-carboxamide (CID 97281709) is (3S)-3-[2-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]piperidine-1-carboxamide.
What is the SMILES notation for (3S)-3-[2-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]piperidine-1-carboxamide?
The canonical SMILES for (3S)-3-[2-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]piperidine-1-carboxamide is Cc1ccccc1-n1nc(-c2ccncc2)nc1[C@H]1CCCN(C(N)=O)C1.
What is the InChIKey of (3S)-3-[2-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]piperidine-1-carboxamide?
The InChIKey is MRFJKGVXGIUMJU-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22N6O/c1-14-5-2-3-7-17(14)26-19(16-6-4-12-25(13-16)20(21)27)23-18(24-26)15-8-10-22-11-9-15/h2-3,5,7-11,16H,4,6,12-13H2,1H3,(H2,21,27)/t16-/m0/s1.
What are the key properties of (3S)-3-[2-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]piperidine-1-carboxamide?
(3S)-3-[2-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]piperidine-1-carboxamide has a molecular weight of 362.44 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]piperidine-1-carboxamide is sourced from PubChem (CID 97281709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).