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

C17H29N5O — CID 131940874

IUPAC4-(azepan-1-yl)-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one
SMILESO=C(CCCN1CCCCCC1)N1CCCC(c2ncn[nH]2)C1
InChIInChI=1S/C17H29N5O/c23-16(8-6-11-21-9-3-1-2-4-10-21)22-12-5-7-15(13-22)17-18-14-19-20-17/h14-15H,1-13H2,(H,18,19,20)
InChIKeyGJGPPHANPCJKJJ-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.17
Rot. Bonds5

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

4-(azepan-1-yl)-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one (PubChem CID 131940874) has the molecular formula C17H29N5O and a molecular weight of 319.45 g/mol. Its IUPAC name is 4-(azepan-1-yl)-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(azepan-1-yl)-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one
PubChem CID131940874
Molecular FormulaC17H29N5O
Molecular Weight319.45 g/mol
Exact Mass319.24
IUPAC Name4-(azepan-1-yl)-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one
SMILESO=C(CCCN1CCCCCC1)N1CCCC(c2ncn[nH]2)C1
InChIInChI=1S/C17H29N5O/c23-16(8-6-11-21-9-3-1-2-4-10-21)22-12-5-7-15(13-22)17-18-14-19-20-17/h14-15H,1-13H2,(H,18,19,20)
InChIKeyGJGPPHANPCJKJJ-UHFFFAOYSA-N
XLogP2.17
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(azepan-1-yl)-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one 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

2-morpholin-4-yl-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 90650699
1-methyl-3-[2-oxo-2-[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethyl]imidazolidin-2-one
CID 126438932
(1-pyrrolidin-1-ylcyclopentyl)-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 131923801
1-(2-methylsulfonylethyl)-3-(1H-1,2,4-triazol-5-yl)piperidine
CID 131951524
tert-butyl 3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
CID 57080110
pyrrolidin-2-yl-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;dihydrochloride
CID 119889273
2-(azepan-1-yl)-1-[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethanone
CID 124962539
3-(1H-1,2,4-triazol-5-yl)-1-[4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-2-yl]piperidine
CID 136516291
2-cyclohexyl-5-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrimidine
CID 99960847
(1-hydroxycyclohexyl)-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 128894652
2-[4-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 99930607
(3R)-N-(3,4-dichlorophenyl)-3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 95788981

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of 4-(azepan-1-yl)-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one (CID 131940874) is 4-(azepan-1-yl)-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(azepan-1-yl)-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-(azepan-1-yl)-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one is O=C(CCCN1CCCCCC1)N1CCCC(c2ncn[nH]2)C1.
What is the InChIKey of 4-(azepan-1-yl)-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one?
The InChIKey is GJGPPHANPCJKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O/c23-16(8-6-11-21-9-3-1-2-4-10-21)22-12-5-7-15(13-22)17-18-14-19-20-17/h14-15H,1-13H2,(H,18,19,20).
What are the key properties of 4-(azepan-1-yl)-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one?
4-(azepan-1-yl)-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one has a molecular weight of 319.45 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 131940874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).