(1-phenylcyclopentyl)-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone

C21H28N4O — CID 163338729

IUPAC(1-phenylcyclopentyl)-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone
SMILESCC(C)c1nncn1C1CCN(C(=O)C2(c3ccccc3)CCCC2)C1
InChIInChI=1S/C21H28N4O/c1-16(2)19-23-22-15-25(19)18-10-13-24(14-18)20(26)21(11-6-7-12-21)17-8-4-3-5-9-17/h3-5,8-9,15-16,18H,6-7,10-14H2,1-2H3
InChIKeyRYSSAGSIXADUDT-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.69
Rot. Bonds4

About (1-phenylcyclopentyl)-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone

(1-phenylcyclopentyl)-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone (PubChem CID 163338729) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is (1-phenylcyclopentyl)-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1-phenylcyclopentyl)-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone
PubChem CID163338729
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name(1-phenylcyclopentyl)-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone
SMILESCC(C)c1nncn1C1CCN(C(=O)C2(c3ccccc3)CCCC2)C1
InChIInChI=1S/C21H28N4O/c1-16(2)19-23-22-15-25(19)18-10-13-24(14-18)20(26)21(11-6-7-12-21)17-8-4-3-5-9-17/h3-5,8-9,15-16,18H,6-7,10-14H2,1-2H3
InChIKeyRYSSAGSIXADUDT-UHFFFAOYSA-N
XLogP3.69
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-Fluorophenyl)-1-[3-(3-phenyl-4H-1,2,4-triazol-4-YL)pyrrolidin-1-YL]ethan-1-one
CID 87052263
1-[3-[(4-Benzyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 124041186
1-benzyl-N-[2-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)ethyl]cyclobutane-1-carboxamide
CID 75379369
1-[8-(pyrrolidin-1-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 44212825
1-[8-(pyrrolidin-1-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 44212827
2-(2,3-dihydro-1H-inden-5-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylacetamide
CID 51079877
2-(2-fluorophenyl)-1-[4-(4-isopropyl-4H-1,2,4-triazol-3-yl)piperidino]-1-ethanone
CID 53192615
1-[3-(4-Ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 53192744
1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-(3-methylphenyl)ethanone
CID 53193616
N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-1-phenylcyclobutane-1-carboxamide
CID 56786211
1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 56814505
2-(4-Fluorophenyl)-1-[3-(3-phenyl-4H-1,2,4-triazol-4-YL)-1-pyrrolidinyl]-1-ethanone
CID 71837162

Frequently Asked Questions

What is the IUPAC name of (1-phenylcyclopentyl)-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (1-phenylcyclopentyl)-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone (CID 163338729) is (1-phenylcyclopentyl)-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (1-phenylcyclopentyl)-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (1-phenylcyclopentyl)-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone is CC(C)c1nncn1C1CCN(C(=O)C2(c3ccccc3)CCCC2)C1.
What is the InChIKey of (1-phenylcyclopentyl)-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone?
The InChIKey is RYSSAGSIXADUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-16(2)19-23-22-15-25(19)18-10-13-24(14-18)20(26)21(11-6-7-12-21)17-8-4-3-5-9-17/h3-5,8-9,15-16,18H,6-7,10-14H2,1-2H3.
What are the key properties of (1-phenylcyclopentyl)-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone?
(1-phenylcyclopentyl)-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone has a molecular weight of 352.48 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenylcyclopentyl)-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 163338729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).