(2S)-4-chloro-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanenitrile

C11H13ClN4O — CID 7128794

IUPAC(2S)-4-chloro-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanenitrile
SMILESN#C[C@H](C(=O)CCl)c1nnc2n1CCCCC2
InChIInChI=1S/C11H13ClN4O/c12-6-9(17)8(7-13)11-15-14-10-4-2-1-3-5-16(10)11/h8H,1-6H2/t8-/m1/s1
InChIKeyRBHUKKVETQBKJC-MRVPVSSYSA-N
MW252.70 g/mol
LogP1.42
Rot. Bonds3

About (2S)-4-chloro-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanenitrile

(2S)-4-chloro-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanenitrile (PubChem CID 7128794) has the molecular formula C11H13ClN4O and a molecular weight of 252.70 g/mol. Its IUPAC name is (2S)-4-chloro-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanenitrile.

Molecular Properties

Compound Name(2S)-4-chloro-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanenitrile
PubChem CID7128794
Molecular FormulaC11H13ClN4O
Molecular Weight252.70 g/mol
Exact Mass252.08
IUPAC Name(2S)-4-chloro-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanenitrile
SMILESN#C[C@H](C(=O)CCl)c1nnc2n1CCCCC2
InChIInChI=1S/C11H13ClN4O/c12-6-9(17)8(7-13)11-15-14-10-4-2-1-3-5-16(10)11/h8H,1-6H2/t8-/m1/s1
InChIKeyRBHUKKVETQBKJC-MRVPVSSYSA-N
XLogP1.42
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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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
(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
(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
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,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
(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
N-benzyl-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanethioamide
CID 7312903
3-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile
CID 86947866
3-[3-[(6-methylimidazo[1,2-a]pyridin-2-yl)methoxy]phenyl]-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile
CID 112844370

Frequently Asked Questions

What is the IUPAC name of (2S)-4-chloro-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanenitrile?
The IUPAC name of (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) is (2S)-4-chloro-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanenitrile.
What is the SMILES notation for (2S)-4-chloro-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanenitrile?
The canonical SMILES for (2S)-4-chloro-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanenitrile is N#C[C@H](C(=O)CCl)c1nnc2n1CCCCC2.
What is the InChIKey of (2S)-4-chloro-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanenitrile?
The InChIKey is RBHUKKVETQBKJC-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H13ClN4O/c12-6-9(17)8(7-13)11-15-14-10-4-2-1-3-5-16(10)11/h8H,1-6H2/t8-/m1/s1.
What are the key properties of (2S)-4-chloro-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanenitrile?
(2S)-4-chloro-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanenitrile has a molecular weight of 252.70 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-chloro-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanenitrile is sourced from PubChem (CID 7128794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).