3-[(4S)-4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexen-1-yl]benzonitrile

C24H22ClN5 — CID 53476825

IUPAC3-[(4S)-4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexen-1-yl]benzonitrile
SMILESCN1Cc2cc(Cl)ccc2-n2c(nnc2[C@@H]2CC=C(c3cccc(C#N)c3)CC2)C1
InChIInChI=1S/C24H22ClN5/c1-29-14-20-12-21(25)9-10-22(20)30-23(15-29)27-28-24(30)18-7-5-17(6-8-18)19-4-2-3-16(11-19)13-26/h2-5,9-12,18H,6-8,14-15H2,1H3/t18-/m1/s1
InChIKeyQSYPVCXGUHVFEV-GOSISDBHSA-N
MW415.93 g/mol
LogP5.09
Rot. Bonds2

About 3-[(4S)-4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexen-1-yl]benzonitrile

3-[(4S)-4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexen-1-yl]benzonitrile (PubChem CID 53476825) has the molecular formula C24H22ClN5 and a molecular weight of 415.93 g/mol. Its IUPAC name is 3-[(4S)-4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexen-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[(4S)-4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexen-1-yl]benzonitrile
PubChem CID53476825
Molecular FormulaC24H22ClN5
Molecular Weight415.93 g/mol
Exact Mass415.16
IUPAC Name3-[(4S)-4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexen-1-yl]benzonitrile
SMILESCN1Cc2cc(Cl)ccc2-n2c(nnc2[C@@H]2CC=C(c3cccc(C#N)c3)CC2)C1
InChIInChI=1S/C24H22ClN5/c1-29-14-20-12-21(25)9-10-22(20)30-23(15-29)27-28-24(30)18-7-5-17(6-8-18)19-4-2-3-16(11-19)13-26/h2-5,9-12,18H,6-8,14-15H2,1H3/t18-/m1/s1
InChIKeyQSYPVCXGUHVFEV-GOSISDBHSA-N
XLogP5.09
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.93
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexen-1-yl]benzonitrile?
The IUPAC name of 3-[(4S)-4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexen-1-yl]benzonitrile (CID 53476825) is 3-[(4S)-4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexen-1-yl]benzonitrile.
What is the SMILES notation for 3-[(4S)-4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexen-1-yl]benzonitrile?
The canonical SMILES for 3-[(4S)-4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexen-1-yl]benzonitrile is CN1Cc2cc(Cl)ccc2-n2c(nnc2[C@@H]2CC=C(c3cccc(C#N)c3)CC2)C1.
What is the InChIKey of 3-[(4S)-4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexen-1-yl]benzonitrile?
The InChIKey is QSYPVCXGUHVFEV-GOSISDBHSA-N. The full InChI is InChI=1S/C24H22ClN5/c1-29-14-20-12-21(25)9-10-22(20)30-23(15-29)27-28-24(30)18-7-5-17(6-8-18)19-4-2-3-16(11-19)13-26/h2-5,9-12,18H,6-8,14-15H2,1H3/t18-/m1/s1.
What are the key properties of 3-[(4S)-4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexen-1-yl]benzonitrile?
3-[(4S)-4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexen-1-yl]benzonitrile has a molecular weight of 415.93 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexen-1-yl]benzonitrile is sourced from PubChem (CID 53476825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).