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

C13H16N4O — CID 94870560

IUPAC(2R)-3-cyclopropyl-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile
SMILESN#C[C@@H](C(=O)C1CC1)c1nnc2n1CCCCC2
InChIInChI=1S/C13H16N4O/c14-8-10(12(18)9-5-6-9)13-16-15-11-4-2-1-3-7-17(11)13/h9-10H,1-7H2/t10-/m0/s1
InChIKeyMDEUXFDDIUZEFW-JTQLQIEISA-N
MW244.30 g/mol
LogP1.59
Rot. Bonds3

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

(2R)-3-cyclopropyl-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile (PubChem CID 94870560) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is (2R)-3-cyclopropyl-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile.

Molecular Properties

Compound Name(2R)-3-cyclopropyl-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile
PubChem CID94870560
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name(2R)-3-cyclopropyl-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile
SMILESN#C[C@@H](C(=O)C1CC1)c1nnc2n1CCCCC2
InChIInChI=1S/C13H16N4O/c14-8-10(12(18)9-5-6-9)13-16-15-11-4-2-1-3-7-17(11)13/h9-10H,1-7H2/t10-/m0/s1
InChIKeyMDEUXFDDIUZEFW-JTQLQIEISA-N
XLogP1.59
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R)-3-cyclopropyl-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile 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)-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
(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
cyclopropyl(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanamine
CID 62696504
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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclopropyl-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile?
The IUPAC name of (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) is (2R)-3-cyclopropyl-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile.
What is the SMILES notation for (2R)-3-cyclopropyl-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile?
The canonical SMILES for (2R)-3-cyclopropyl-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile is N#C[C@@H](C(=O)C1CC1)c1nnc2n1CCCCC2.
What is the InChIKey of (2R)-3-cyclopropyl-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile?
The InChIKey is MDEUXFDDIUZEFW-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16N4O/c14-8-10(12(18)9-5-6-9)13-16-15-11-4-2-1-3-7-17(11)13/h9-10H,1-7H2/t10-/m0/s1.
What are the key properties of (2R)-3-cyclopropyl-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile?
(2R)-3-cyclopropyl-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile has a molecular weight of 244.30 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-cyclopropyl-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile is sourced from PubChem (CID 94870560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).