3-methyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-1-one

C17H28N4O — CID 92578883

IUPAC3-methyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCC(c2nnc3n2CCCCC3)CC1
InChIInChI=1S/C17H28N4O/c1-13(2)12-16(22)20-10-7-14(8-11-20)17-19-18-15-6-4-3-5-9-21(15)17/h13-14H,3-12H2,1-2H3
InChIKeySJHDZQBHLROYGP-UHFFFAOYSA-N
MW304.44 g/mol
LogP2.76
Rot. Bonds3

About 3-methyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-1-one

3-methyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-1-one (PubChem CID 92578883) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is 3-methyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-1-one
PubChem CID92578883
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name3-methyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCC(c2nnc3n2CCCCC3)CC1
InChIInChI=1S/C17H28N4O/c1-13(2)12-16(22)20-10-7-14(8-11-20)17-19-18-15-6-4-3-5-9-21(15)17/h13-14H,3-12H2,1-2H3
InChIKeySJHDZQBHLROYGP-UHFFFAOYSA-N
XLogP2.76
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexanecarboxamide
CID 24246369
cyclobutyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 42892566
(4-butylcyclohexyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 42947528
N,2-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide
CID 45809432
4-methyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]pentan-1-one
CID 45813094
1-[3-[1-(Cyclohexylmethyl)pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 110262996
1-[3-[1-(Cyclopropylmethyl)piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 110263069
1-[3-[1-(Cyclohexylmethyl)piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 110263077
Cyclopropyl-[4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methanone
CID 91919511
1-{3-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]piperidino}-3-methyl-1-butanone
CID 91924099
4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide
CID 70787609
3-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidin-4-yl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 131895799

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-1-one (CID 92578883) is 3-methyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-1-one is CC(C)CC(=O)N1CCC(c2nnc3n2CCCCC3)CC1.
What is the InChIKey of 3-methyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-1-one?
The InChIKey is SJHDZQBHLROYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O/c1-13(2)12-16(22)20-10-7-14(8-11-20)17-19-18-15-6-4-3-5-9-21(15)17/h13-14H,3-12H2,1-2H3.
What are the key properties of 3-methyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-1-one?
3-methyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-1-one has a molecular weight of 304.44 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 92578883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).