(4-phenylphenyl)-[4-(1,2,4-triazol-4-ylmethyl)piperidin-1-yl]methanone

C21H22N4O — CID 136549797

IUPAC(4-phenylphenyl)-[4-(1,2,4-triazol-4-ylmethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(-c2ccccc2)cc1)N1CCC(Cn2cnnc2)CC1
InChIInChI=1S/C21H22N4O/c26-21(20-8-6-19(7-9-20)18-4-2-1-3-5-18)25-12-10-17(11-13-25)14-24-15-22-23-16-24/h1-9,15-17H,10-14H2
InChIKeyOTMPRMHPLZVCDK-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.50
Rot. Bonds4

About (4-phenylphenyl)-[4-(1,2,4-triazol-4-ylmethyl)piperidin-1-yl]methanone

(4-phenylphenyl)-[4-(1,2,4-triazol-4-ylmethyl)piperidin-1-yl]methanone (PubChem CID 136549797) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is (4-phenylphenyl)-[4-(1,2,4-triazol-4-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-phenylphenyl)-[4-(1,2,4-triazol-4-ylmethyl)piperidin-1-yl]methanone
PubChem CID136549797
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name(4-phenylphenyl)-[4-(1,2,4-triazol-4-ylmethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(-c2ccccc2)cc1)N1CCC(Cn2cnnc2)CC1
InChIInChI=1S/C21H22N4O/c26-21(20-8-6-19(7-9-20)18-4-2-1-3-5-18)25-12-10-17(11-13-25)14-24-15-22-23-16-24/h1-9,15-17H,10-14H2
InChIKeyOTMPRMHPLZVCDK-UHFFFAOYSA-N
XLogP3.50
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(aminomethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 119486906
[4-(methylamino)piperidin-1-yl]-(4-phenylphenyl)methanone;hydrochloride
CID 119563632
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone;hydrochloride
CID 119542048
(3S)-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid
CID 124703559
N-(1-benzoylpiperidin-4-yl)-4-phenylbenzamide
CID 108549483
phenyl-[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-1-yl]methanone
CID 50846469
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]methanone
CID 90493470
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 11596612
[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]-phenylmethanone
CID 110284785
(4-phenylphenyl)-piperazin-1-ylmethanone
CID 5345551
(4-methylphenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 90494869

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl)-[4-(1,2,4-triazol-4-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of (4-phenylphenyl)-[4-(1,2,4-triazol-4-ylmethyl)piperidin-1-yl]methanone (CID 136549797) is (4-phenylphenyl)-[4-(1,2,4-triazol-4-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-phenylphenyl)-[4-(1,2,4-triazol-4-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for (4-phenylphenyl)-[4-(1,2,4-triazol-4-ylmethyl)piperidin-1-yl]methanone is O=C(c1ccc(-c2ccccc2)cc1)N1CCC(Cn2cnnc2)CC1.
What is the InChIKey of (4-phenylphenyl)-[4-(1,2,4-triazol-4-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is OTMPRMHPLZVCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c26-21(20-8-6-19(7-9-20)18-4-2-1-3-5-18)25-12-10-17(11-13-25)14-24-15-22-23-16-24/h1-9,15-17H,10-14H2.
What are the key properties of (4-phenylphenyl)-[4-(1,2,4-triazol-4-ylmethyl)piperidin-1-yl]methanone?
(4-phenylphenyl)-[4-(1,2,4-triazol-4-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 346.43 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl)-[4-(1,2,4-triazol-4-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 136549797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).