cyclobutyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone

C16H24N4O — CID 42892566

IUPACcyclobutyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
SMILESO=C(C1CCC1)N1CCCC1c1nnc2n1CCCCC2
InChIInChI=1S/C16H24N4O/c21-16(12-6-4-7-12)19-11-5-8-13(19)15-18-17-14-9-2-1-3-10-20(14)15/h12-13H,1-11H2
InChIKeySRSNTZXQLWCOSV-UHFFFAOYSA-N
MW288.40 g/mol
LogP2.47
Rot. Bonds2

About cyclobutyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone

cyclobutyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone (PubChem CID 42892566) has the molecular formula C16H24N4O and a molecular weight of 288.40 g/mol. Its IUPAC name is cyclobutyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
PubChem CID42892566
Molecular FormulaC16H24N4O
Molecular Weight288.40 g/mol
Exact Mass288.20
IUPAC Namecyclobutyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
SMILESO=C(C1CCC1)N1CCCC1c1nnc2n1CCCCC2
InChIInChI=1S/C16H24N4O/c21-16(12-6-4-7-12)19-11-5-8-13(19)15-18-17-14-9-2-1-3-10-20(14)15/h12-13H,1-11H2
InChIKeySRSNTZXQLWCOSV-UHFFFAOYSA-N
XLogP2.47
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopentyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 45802662
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
cyclopropyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 53515801
4-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pentanamide
CID 71897664
1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 75770504
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
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
N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclopentanecarboxamide
CID 36439482
5-oxo-1-propan-2-yl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidine-3-carboxamide
CID 71897323
2,2-difluoro-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 126805846
[1-(2,2-difluoroethyl)piperidin-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 126811242

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of cyclobutyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone (CID 42892566) is cyclobutyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclobutyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclobutyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone is O=C(C1CCC1)N1CCCC1c1nnc2n1CCCCC2.
What is the InChIKey of cyclobutyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone?
The InChIKey is SRSNTZXQLWCOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O/c21-16(12-6-4-7-12)19-11-5-8-13(19)15-18-17-14-9-2-1-3-10-20(14)15/h12-13H,1-11H2.
What are the key properties of cyclobutyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone?
cyclobutyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone has a molecular weight of 288.40 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 42892566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).