(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

C20H22N4O — CID 95272936

IUPAC(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
SMILESN#C[C@H](C(=O)Cc1ccc2c(c1)CCC2)c1nnc2n1CCCCC2
InChIInChI=1S/C20H22N4O/c21-13-17(20-23-22-19-7-2-1-3-10-24(19)20)18(25)12-14-8-9-15-5-4-6-16(15)11-14/h8-9,11,17H,1-7,10,12H2/t17-/m1/s1
InChIKeyVQTPWCHBWVJYGE-QGZVFWFLSA-N
MW334.42 g/mol
LogP2.91
Rot. Bonds4

About (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

(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 (PubChem CID 95272936) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID95272936
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name(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
SMILESN#C[C@H](C(=O)Cc1ccc2c(c1)CCC2)c1nnc2n1CCCCC2
InChIInChI=1S/C20H22N4O/c21-13-17(20-23-22-19-7-2-1-3-10-24(19)20)18(25)12-14-8-9-15-5-4-6-16(15)11-14/h8-9,11,17H,1-7,10,12H2/t17-/m1/s1
InChIKeyVQTPWCHBWVJYGE-QGZVFWFLSA-N
XLogP2.91
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 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
(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
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
1-cyclohexyl-3-(2,3-dihydro-1H-inden-5-yl)-1-hydroxypropan-2-one
CID 103457560
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#C[C@H](C(=O)Cc1ccc2c(c1)CCC2)c1nnc2n1CCCCC2.
What is the InChIKey of (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?
The InChIKey is VQTPWCHBWVJYGE-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H22N4O/c21-13-17(20-23-22-19-7-2-1-3-10-24(19)20)18(25)12-14-8-9-15-5-4-6-16(15)11-14/h8-9,11,17H,1-7,10,12H2/t17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 334.42 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 95272936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).