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

C14H24N4O — CID 50976472

IUPAC1-[2-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]azepan-2-one
SMILESCC(C)Cc1nc(CCN2CCCCCC2=O)n[nH]1
InChIInChI=1S/C14H24N4O/c1-11(2)10-13-15-12(16-17-13)7-9-18-8-5-3-4-6-14(18)19/h11H,3-10H2,1-2H3,(H,15,16,17)
InChIKeyNIBCNRIUQMGMIA-UHFFFAOYSA-N
MW264.37 g/mol
LogP1.95
Rot. Bonds5

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

1-[2-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]azepan-2-one (PubChem CID 50976472) has the molecular formula C14H24N4O and a molecular weight of 264.37 g/mol. Its IUPAC name is 1-[2-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]azepan-2-one
PubChem CID50976472
Molecular FormulaC14H24N4O
Molecular Weight264.37 g/mol
Exact Mass264.20
IUPAC Name1-[2-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]azepan-2-one
SMILESCC(C)Cc1nc(CCN2CCCCCC2=O)n[nH]1
InChIInChI=1S/C14H24N4O/c1-11(2)10-13-15-12(16-17-13)7-9-18-8-5-3-4-6-14(18)19/h11H,3-10H2,1-2H3,(H,15,16,17)
InChIKeyNIBCNRIUQMGMIA-UHFFFAOYSA-N
XLogP1.95
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-isobutyl-4-(3-isobutyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one
CID 50948113
4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-isobutylpyrrolidin-2-one
CID 50956691
cyclobutyl-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methanone
CID 110196457
cyclohexyl[3-(5-ethyl-4H-1,2,4-triazol-3-yl)piperidino]methanone
CID 53192128
cyclopentyl[3-(5-cyclopropyl-4H-1,2,4-triazol-3-yl)piperidino]methanone
CID 53192204
1-[2-(Azepan-1-YL)acetyl]-4-(3-methyl-1H-1,2,4-triazol-5-YL)pyrrolidine-3-carboxamide
CID 91911165
1-Cyclopentanecarbonyl-4-[(5-methyl-4H-1,2,4-triazol-3-YL)methyl]piperidine
CID 110196460
1-Cyclopropanecarbonyl-4-[(5-ethyl-4H-1,2,4-triazol-3-YL)methyl]piperidine
CID 124043116
cyclobutyl-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]methanone
CID 124043117
3-(5-Amino-1H-1,2,4-triazol-3-yl)-1-(azepan-1-yl)propan-1-one
CID 91704738
N-[(5-Amino-1H-1,2,4-triazol-3-YL)methyl]-3-(2-oxoazepan-1-YL)propanamide
CID 91768433
1-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
CID 95207918

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]azepan-2-one?
The IUPAC name of 1-[2-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]azepan-2-one (CID 50976472) is 1-[2-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]azepan-2-one.
What is the SMILES notation for 1-[2-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]azepan-2-one?
The canonical SMILES for 1-[2-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]azepan-2-one is CC(C)Cc1nc(CCN2CCCCCC2=O)n[nH]1.
What is the InChIKey of 1-[2-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]azepan-2-one?
The InChIKey is NIBCNRIUQMGMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O/c1-11(2)10-13-15-12(16-17-13)7-9-18-8-5-3-4-6-14(18)19/h11H,3-10H2,1-2H3,(H,15,16,17).
What are the key properties of 1-[2-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]azepan-2-one?
1-[2-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]azepan-2-one has a molecular weight of 264.37 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]azepan-2-one is sourced from PubChem (CID 50976472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).