2-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylpropan-1-amine

C21H22ClN5 — CID 12560622

IUPAC2-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylpropan-1-amine
SMILESCC(CN(C)C)c1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIInChI=1S/C21H22ClN5/c1-14(13-26(2)3)21-25-24-19-12-23-20(15-7-5-4-6-8-15)17-11-16(22)9-10-18(17)27(19)21/h4-11,14H,12-13H2,1-3H3
InChIKeyQKDJZBFTBRCUSN-UHFFFAOYSA-N
MW379.90 g/mol
LogP3.94
Rot. Bonds4

About 2-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylpropan-1-amine

2-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylpropan-1-amine (PubChem CID 12560622) has the molecular formula C21H22ClN5 and a molecular weight of 379.90 g/mol. Its IUPAC name is 2-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name2-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylpropan-1-amine
PubChem CID12560622
Molecular FormulaC21H22ClN5
Molecular Weight379.90 g/mol
Exact Mass379.16
IUPAC Name2-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylpropan-1-amine
SMILESCC(CN(C)C)c1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIInChI=1S/C21H22ClN5/c1-14(13-26(2)3)21-25-24-19-12-23-20(15-7-5-4-6-8-15)17-11-16(22)9-10-18(17)27(19)21/h4-11,14H,12-13H2,1-3H3
InChIKeyQKDJZBFTBRCUSN-UHFFFAOYSA-N
XLogP3.94
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.90
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylpropan-1-amine?
The IUPAC name of 2-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylpropan-1-amine (CID 12560622) is 2-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 2-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylpropan-1-amine?
The canonical SMILES for 2-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylpropan-1-amine is CC(CN(C)C)c1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2.
What is the InChIKey of 2-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylpropan-1-amine?
The InChIKey is QKDJZBFTBRCUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5/c1-14(13-26(2)3)21-25-24-19-12-23-20(15-7-5-4-6-8-15)17-11-16(22)9-10-18(17)27(19)21/h4-11,14H,12-13H2,1-3H3.
What are the key properties of 2-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylpropan-1-amine?
2-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylpropan-1-amine has a molecular weight of 379.90 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 12560622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).