1-[2-[5-cyclopropyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]azepan-2-one

C21H28N4O — CID 131914682

IUPAC1-[2-[5-cyclopropyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]azepan-2-one
SMILESO=C1CCCCCN1CCc1nc(C2CC2)nn1CCc1ccccc1
InChIInChI=1S/C21H28N4O/c26-20-9-5-2-6-14-24(20)15-13-19-22-21(18-10-11-18)23-25(19)16-12-17-7-3-1-4-8-17/h1,3-4,7-8,18H,2,5-6,9-16H2
InChIKeyNFAWEJRCEUDRNV-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.34
Rot. Bonds7

About 1-[2-[5-cyclopropyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]azepan-2-one

1-[2-[5-cyclopropyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]azepan-2-one (PubChem CID 131914682) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-[2-[5-cyclopropyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-[5-cyclopropyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]azepan-2-one
PubChem CID131914682
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name1-[2-[5-cyclopropyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]azepan-2-one
SMILESO=C1CCCCCN1CCc1nc(C2CC2)nn1CCc1ccccc1
InChIInChI=1S/C21H28N4O/c26-20-9-5-2-6-14-24(20)15-13-19-22-21(18-10-11-18)23-25(19)16-12-17-7-3-1-4-8-17/h1,3-4,7-8,18H,2,5-6,9-16H2
InChIKeyNFAWEJRCEUDRNV-UHFFFAOYSA-N
XLogP3.34
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[2-[5-cyclopropyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]azepan-2-one with MolForge

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Related Compounds

2-[3-cyclopropyl-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2,4-triazol-1-yl]acetic acid
CID 74235417
1-[(2-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)methyl]azepane
CID 131899572
3-(2-oxoazepan-1-yl)-N-[(3R)-1-(2-phenylethyl)piperidin-3-yl]propanamide
CID 26318438
3-(2-oxoazepan-1-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide
CID 45228344
5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1-(2-phenylethyl)-1,2,4-triazole
CID 72929314
1-(3-phenylpropyl)pyrrolidin-2-one;dihydrochloride
CID 142636287
3-cyclopropyl-1-(2-phenylethyl)-6,7-dihydro-5H-indazol-4-one
CID 82590693
3-(2-oxoazepan-1-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]propanamide
CID 45224965
1-[2-(4-aminophenyl)ethyl]pyrrolidin-2-one
CID 10584340
1-[2-[2-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]azepan-2-one
CID 72869798
1-(2-pyridin-3-ylethyl)pyrrolidin-2-one
CID 59074969
8-cyclopentyl-2-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70707226

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-cyclopropyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]azepan-2-one?
The IUPAC name of 1-[2-[5-cyclopropyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]azepan-2-one (CID 131914682) is 1-[2-[5-cyclopropyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]azepan-2-one.
What is the SMILES notation for 1-[2-[5-cyclopropyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]azepan-2-one?
The canonical SMILES for 1-[2-[5-cyclopropyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]azepan-2-one is O=C1CCCCCN1CCc1nc(C2CC2)nn1CCc1ccccc1.
What is the InChIKey of 1-[2-[5-cyclopropyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]azepan-2-one?
The InChIKey is NFAWEJRCEUDRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c26-20-9-5-2-6-14-24(20)15-13-19-22-21(18-10-11-18)23-25(19)16-12-17-7-3-1-4-8-17/h1,3-4,7-8,18H,2,5-6,9-16H2.
What are the key properties of 1-[2-[5-cyclopropyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]azepan-2-one?
1-[2-[5-cyclopropyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]azepan-2-one has a molecular weight of 352.48 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-cyclopropyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]azepan-2-one is sourced from PubChem (CID 131914682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).