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

C22H22N4O — CID 87052044

IUPAC(1-phenylcyclopropyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CCCC1c1nc(-c2ccccc2)n[nH]1)C1(c2ccccc2)CC1
InChIInChI=1S/C22H22N4O/c27-21(22(13-14-22)17-10-5-2-6-11-17)26-15-7-12-18(26)20-23-19(24-25-20)16-8-3-1-4-9-16/h1-6,8-11,18H,7,12-15H2,(H,23,24,25)
InChIKeyBOELGARFEIEKIS-UHFFFAOYSA-N
MW358.45 g/mol
LogP3.87
Rot. Bonds4

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

(1-phenylcyclopropyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 87052044) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is (1-phenylcyclopropyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1-phenylcyclopropyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID87052044
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name(1-phenylcyclopropyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CCCC1c1nc(-c2ccccc2)n[nH]1)C1(c2ccccc2)CC1
InChIInChI=1S/C22H22N4O/c27-21(22(13-14-22)17-10-5-2-6-11-17)26-15-7-12-18(26)20-23-19(24-25-20)16-8-3-1-4-9-16/h1-6,8-11,18H,7,12-15H2,(H,23,24,25)
InChIKeyBOELGARFEIEKIS-UHFFFAOYSA-N
XLogP3.87
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1-phenylcyclopropyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(4-fluorophenyl)cyclopentyl]-[(2R)-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 51492718
5-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 127712850
(2R)-2-amino-1-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 120873617
[(2S)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 124961992
[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 110104394
[(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 97252746
(3S)-3-hydroxy-4-methyl-1-[(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pentan-1-one
CID 99776576
[(2S)-4-methylmorpholin-2-yl]-[(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 99776573
(2R)-N-(2-morpholin-4-ylethyl)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
CID 97253672
2H-benzotriazol-5-yl-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 136518832
[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-6-yl)methanone
CID 127688943
(2R)-N-(4-methoxyphenyl)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
CID 97252833

Frequently Asked Questions

What is the IUPAC name of (1-phenylcyclopropyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (1-phenylcyclopropyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (CID 87052044) is (1-phenylcyclopropyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (1-phenylcyclopropyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (1-phenylcyclopropyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is O=C(N1CCCC1c1nc(-c2ccccc2)n[nH]1)C1(c2ccccc2)CC1.
What is the InChIKey of (1-phenylcyclopropyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is BOELGARFEIEKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c27-21(22(13-14-22)17-10-5-2-6-11-17)26-15-7-12-18(26)20-23-19(24-25-20)16-8-3-1-4-9-16/h1-6,8-11,18H,7,12-15H2,(H,23,24,25).
What are the key properties of (1-phenylcyclopropyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
(1-phenylcyclopropyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 358.45 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenylcyclopropyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 87052044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).