(4-methylphenyl)-[3-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

C21H22N4O — CID 53192830

IUPAC(4-methylphenyl)-[3-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCCC(c3nncn3-c3ccccc3)C2)cc1
InChIInChI=1S/C21H22N4O/c1-16-9-11-17(12-10-16)21(26)24-13-5-6-18(14-24)20-23-22-15-25(20)19-7-3-2-4-8-19/h2-4,7-12,15,18H,5-6,13-14H2,1H3
InChIKeyNWSKURHHYNMNJT-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.60
Rot. Bonds3

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

(4-methylphenyl)-[3-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (PubChem CID 53192830) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is (4-methylphenyl)-[3-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[3-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
PubChem CID53192830
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name(4-methylphenyl)-[3-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCCC(c3nncn3-c3ccccc3)C2)cc1
InChIInChI=1S/C21H22N4O/c1-16-9-11-17(12-10-16)21(26)24-13-5-6-18(14-24)20-23-22-15-25(20)19-7-3-2-4-8-19/h2-4,7-12,15,18H,5-6,13-14H2,1H3
InChIKeyNWSKURHHYNMNJT-UHFFFAOYSA-N
XLogP3.60
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 53192818
N-[2-oxo-2-[(3S)-3-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]acetamide
CID 95111479
(4-methylphenyl)-(3-pyridin-2-ylpiperidin-1-yl)methanone
CID 121451790
(6-methyl-3-pyridinyl)-[4-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 53192642
[3-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-(4-methylphenyl)methanone
CID 91947140
(1-benzylpyrazol-4-yl)-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 51937170
(4-methylphenyl)-[(3S)-3-[3-(4-phenylpiperazine-1-carbonyl)phenyl]piperidin-1-yl]methanone
CID 92872433
2-[[4-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione
CID 86935419
[(3R)-1-(4-methylbenzoyl)piperidin-3-yl]-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 94111010
(3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257342
(2-bromo-4-pyridinyl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 103754456
(2,3-dimethyl-1H-indol-5-yl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 42958743

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[3-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The IUPAC name of (4-methylphenyl)-[3-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (CID 53192830) is (4-methylphenyl)-[3-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-methylphenyl)-[3-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for (4-methylphenyl)-[3-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is Cc1ccc(C(=O)N2CCCC(c3nncn3-c3ccccc3)C2)cc1.
What is the InChIKey of (4-methylphenyl)-[3-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The InChIKey is NWSKURHHYNMNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-16-9-11-17(12-10-16)21(26)24-13-5-6-18(14-24)20-23-22-15-25(20)19-7-3-2-4-8-19/h2-4,7-12,15,18H,5-6,13-14H2,1H3.
What are the key properties of (4-methylphenyl)-[3-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
(4-methylphenyl)-[3-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 346.43 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[3-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 53192830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).