(3,3-dimethyl-4-phenylpyrrolidin-1-yl)-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone

C21H22N4O — CID 119067365

IUPAC(3,3-dimethyl-4-phenylpyrrolidin-1-yl)-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
SMILESCC1(C)CN(C(=O)c2ccccc2-c2ncn[nH]2)CC1c1ccccc1
InChIInChI=1S/C21H22N4O/c1-21(2)13-25(12-18(21)15-8-4-3-5-9-15)20(26)17-11-7-6-10-16(17)19-22-14-23-24-19/h3-11,14,18H,12-13H2,1-2H3,(H,22,23,24)
InChIKeySKZKPDWYACFRIZ-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.74
Rot. Bonds3

About (3,3-dimethyl-4-phenylpyrrolidin-1-yl)-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone

(3,3-dimethyl-4-phenylpyrrolidin-1-yl)-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone (PubChem CID 119067365) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is (3,3-dimethyl-4-phenylpyrrolidin-1-yl)-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name(3,3-dimethyl-4-phenylpyrrolidin-1-yl)-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
PubChem CID119067365
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name(3,3-dimethyl-4-phenylpyrrolidin-1-yl)-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
SMILESCC1(C)CN(C(=O)c2ccccc2-c2ncn[nH]2)CC1c1ccccc1
InChIInChI=1S/C21H22N4O/c1-21(2)13-25(12-18(21)15-8-4-3-5-9-15)20(26)17-11-7-6-10-16(17)19-22-14-23-24-19/h3-11,14,18H,12-13H2,1-2H3,(H,22,23,24)
InChIKeySKZKPDWYACFRIZ-UHFFFAOYSA-N
XLogP3.74
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-4-phenylpyrrolidin-1-yl)-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
The IUPAC name of (3,3-dimethyl-4-phenylpyrrolidin-1-yl)-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone (CID 119067365) is (3,3-dimethyl-4-phenylpyrrolidin-1-yl)-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone.
What is the SMILES notation for (3,3-dimethyl-4-phenylpyrrolidin-1-yl)-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
The canonical SMILES for (3,3-dimethyl-4-phenylpyrrolidin-1-yl)-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone is CC1(C)CN(C(=O)c2ccccc2-c2ncn[nH]2)CC1c1ccccc1.
What is the InChIKey of (3,3-dimethyl-4-phenylpyrrolidin-1-yl)-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
The InChIKey is SKZKPDWYACFRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-21(2)13-25(12-18(21)15-8-4-3-5-9-15)20(26)17-11-7-6-10-16(17)19-22-14-23-24-19/h3-11,14,18H,12-13H2,1-2H3,(H,22,23,24).
What are the key properties of (3,3-dimethyl-4-phenylpyrrolidin-1-yl)-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
(3,3-dimethyl-4-phenylpyrrolidin-1-yl)-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone has a molecular weight of 346.43 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-4-phenylpyrrolidin-1-yl)-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone is sourced from PubChem (CID 119067365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).