8-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-5-carbonitrile

C24H25ClN6 — CID 138688399

IUPAC8-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-5-carbonitrile
SMILESCc1cccc(N2CCN(c3nnc4n3-c3ccc(Cl)cc3CC(C#N)C4)CC2)c1C
InChIInChI=1S/C24H25ClN6/c1-16-4-3-5-21(17(16)2)29-8-10-30(11-9-29)24-28-27-23-13-18(15-26)12-19-14-20(25)6-7-22(19)31(23)24/h3-7,14,18H,8-13H2,1-2H3
InChIKeyMPMFJBSJQKILOM-UHFFFAOYSA-N
MW432.96 g/mol
LogP4.10
Rot. Bonds2

About 8-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-5-carbonitrile

8-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-5-carbonitrile (PubChem CID 138688399) has the molecular formula C24H25ClN6 and a molecular weight of 432.96 g/mol. Its IUPAC name is 8-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-5-carbonitrile.

Molecular Properties

Compound Name8-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-5-carbonitrile
PubChem CID138688399
Molecular FormulaC24H25ClN6
Molecular Weight432.96 g/mol
Exact Mass432.18
IUPAC Name8-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-5-carbonitrile
SMILESCc1cccc(N2CCN(c3nnc4n3-c3ccc(Cl)cc3CC(C#N)C4)CC2)c1C
InChIInChI=1S/C24H25ClN6/c1-16-4-3-5-21(17(16)2)29-8-10-30(11-9-29)24-28-27-23-13-18(15-26)12-19-14-20(25)6-7-22(19)31(23)24/h3-7,14,18H,8-13H2,1-2H3
InChIKeyMPMFJBSJQKILOM-UHFFFAOYSA-N
XLogP4.10
TPSA60.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.96
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-chloro-N,N-dimethyl-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine
CID 154638644
5-chloro-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidine
CID 155942484
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110383480
1-(azocan-1-yl)-7-chloro-4-methyl-5H-[1,2,4]triazolo[4,3-a]quinazoline
CID 57009891
[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 8968410
tert-butyl 4-[8-chloro-5-(dimethylcarbamoyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperazine-1-carboxylate
CID 149394304
[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperazin-1-yl]-(2,2-difluorocyclopropyl)methanone
CID 154934893
2-chloro-5-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole
CID 80610152
8-chloro-5-methyl-1-[6-(6-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167389814
1-(2-chloroethyl)-4-(2,3-dimethylphenyl)piperazine
CID 61286908
2-(2,5-dichlorophenyl)sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 2117372
(1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)carbamic acid
CID 138688142

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-5-carbonitrile?
The IUPAC name of 8-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-5-carbonitrile (CID 138688399) is 8-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-5-carbonitrile.
What is the SMILES notation for 8-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-5-carbonitrile?
The canonical SMILES for 8-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-5-carbonitrile is Cc1cccc(N2CCN(c3nnc4n3-c3ccc(Cl)cc3CC(C#N)C4)CC2)c1C.
What is the InChIKey of 8-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-5-carbonitrile?
The InChIKey is MPMFJBSJQKILOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6/c1-16-4-3-5-21(17(16)2)29-8-10-30(11-9-29)24-28-27-23-13-18(15-26)12-19-14-20(25)6-7-22(19)31(23)24/h3-7,14,18H,8-13H2,1-2H3.
What are the key properties of 8-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-5-carbonitrile?
8-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-5-carbonitrile has a molecular weight of 432.96 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-5-carbonitrile is sourced from PubChem (CID 138688399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).