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

C21H22N4O — CID 121151194

IUPAC[4-(4-methylphenyl)phenyl]-[4-(triazol-1-yl)piperidin-1-yl]methanone
SMILESCc1ccc(-c2ccc(C(=O)N3CCC(n4ccnn4)CC3)cc2)cc1
InChIInChI=1S/C21H22N4O/c1-16-2-4-17(5-3-16)18-6-8-19(9-7-18)21(26)24-13-10-20(11-14-24)25-15-12-22-23-25/h2-9,12,15,20H,10-11,13-14H2,1H3
InChIKeyNQSZHWAEEBCVLH-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.73
Rot. Bonds3

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

[4-(4-methylphenyl)phenyl]-[4-(triazol-1-yl)piperidin-1-yl]methanone (PubChem CID 121151194) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is [4-(4-methylphenyl)phenyl]-[4-(triazol-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(4-methylphenyl)phenyl]-[4-(triazol-1-yl)piperidin-1-yl]methanone
PubChem CID121151194
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name[4-(4-methylphenyl)phenyl]-[4-(triazol-1-yl)piperidin-1-yl]methanone
SMILESCc1ccc(-c2ccc(C(=O)N3CCC(n4ccnn4)CC3)cc2)cc1
InChIInChI=1S/C21H22N4O/c1-16-2-4-17(5-3-16)18-6-8-19(9-7-18)21(26)24-13-10-20(11-14-24)25-15-12-22-23-25/h2-9,12,15,20H,10-11,13-14H2,1H3
InChIKeyNQSZHWAEEBCVLH-UHFFFAOYSA-N
XLogP3.73
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 ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenyl)phenyl]-[4-(triazol-1-yl)piperidin-1-yl]methanone?
The IUPAC name of [4-(4-methylphenyl)phenyl]-[4-(triazol-1-yl)piperidin-1-yl]methanone (CID 121151194) is [4-(4-methylphenyl)phenyl]-[4-(triazol-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-(4-methylphenyl)phenyl]-[4-(triazol-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for [4-(4-methylphenyl)phenyl]-[4-(triazol-1-yl)piperidin-1-yl]methanone is Cc1ccc(-c2ccc(C(=O)N3CCC(n4ccnn4)CC3)cc2)cc1.
What is the InChIKey of [4-(4-methylphenyl)phenyl]-[4-(triazol-1-yl)piperidin-1-yl]methanone?
The InChIKey is NQSZHWAEEBCVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-16-2-4-17(5-3-16)18-6-8-19(9-7-18)21(26)24-13-10-20(11-14-24)25-15-12-22-23-25/h2-9,12,15,20H,10-11,13-14H2,1H3.
What are the key properties of [4-(4-methylphenyl)phenyl]-[4-(triazol-1-yl)piperidin-1-yl]methanone?
[4-(4-methylphenyl)phenyl]-[4-(triazol-1-yl)piperidin-1-yl]methanone has a molecular weight of 346.43 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)phenyl]-[4-(triazol-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 121151194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).