(2R)-5,5-dimethyl-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)hexanenitrile

C15H22N4O — CID 94870557

IUPAC(2R)-5,5-dimethyl-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)hexanenitrile
SMILESCC(C)(C)CC(=O)[C@H](C#N)c1nnc2n1CCCCC2
InChIInChI=1S/C15H22N4O/c1-15(2,3)9-12(20)11(10-16)14-18-17-13-7-5-4-6-8-19(13)14/h11H,4-9H2,1-3H3/t11-/m0/s1
InChIKeyPHQKXAWAVFZMCW-NSHDSACASA-N
MW274.37 g/mol
LogP2.62
Rot. Bonds3

About (2R)-5,5-dimethyl-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)hexanenitrile

(2R)-5,5-dimethyl-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)hexanenitrile (PubChem CID 94870557) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is (2R)-5,5-dimethyl-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)hexanenitrile.

Molecular Properties

Compound Name(2R)-5,5-dimethyl-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)hexanenitrile
PubChem CID94870557
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name(2R)-5,5-dimethyl-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)hexanenitrile
SMILESCC(C)(C)CC(=O)[C@H](C#N)c1nnc2n1CCCCC2
InChIInChI=1S/C15H22N4O/c1-15(2,3)9-12(20)11(10-16)14-18-17-13-7-5-4-6-8-19(13)14/h11H,4-9H2,1-3H3/t11-/m0/s1
InChIKeyPHQKXAWAVFZMCW-NSHDSACASA-N
XLogP2.62
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R)-5,5-dimethyl-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)hexanenitrile with MolForge

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Related Compounds

(2R)-4-chloro-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanenitrile
CID 7128793
(2S)-4-chloro-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanenitrile
CID 7128794
(2R)-3-cyclopropyl-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile
CID 94870560
(2S)-4-(2,3-dihydro-1H-inden-5-yl)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanenitrile
CID 95272936
(2S,5S)-5-(4-fluorophenyl)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)hexanenitrile
CID 94810461
5-(2,6-difluorophenyl)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pentanenitrile
CID 51099361
(2R)-4-(4-bromophenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanenitrile
CID 2315388
3-oxo-4-(2-oxo-1-pyridinyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanenitrile
CID 47029321
(2S)-3-(1-ethylindol-2-yl)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile
CID 94809621
2,2-dimethyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propan-1-amine
CID 61325147
N-benzyl-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanethioamide
CID 7312903
2-amino-2-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pentanamide
CID 60846518

Frequently Asked Questions

What is the IUPAC name of (2R)-5,5-dimethyl-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)hexanenitrile?
The IUPAC name of (2R)-5,5-dimethyl-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)hexanenitrile (CID 94870557) is (2R)-5,5-dimethyl-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)hexanenitrile.
What is the SMILES notation for (2R)-5,5-dimethyl-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)hexanenitrile?
The canonical SMILES for (2R)-5,5-dimethyl-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)hexanenitrile is CC(C)(C)CC(=O)[C@H](C#N)c1nnc2n1CCCCC2.
What is the InChIKey of (2R)-5,5-dimethyl-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)hexanenitrile?
The InChIKey is PHQKXAWAVFZMCW-NSHDSACASA-N. The full InChI is InChI=1S/C15H22N4O/c1-15(2,3)9-12(20)11(10-16)14-18-17-13-7-5-4-6-8-19(13)14/h11H,4-9H2,1-3H3/t11-/m0/s1.
What are the key properties of (2R)-5,5-dimethyl-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)hexanenitrile?
(2R)-5,5-dimethyl-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)hexanenitrile has a molecular weight of 274.37 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5,5-dimethyl-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)hexanenitrile is sourced from PubChem (CID 94870557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).