2-(9-chloro-7-phenyl-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)-N,N-dimethylethanamine

C21H22ClN5 — CID 21431404

IUPAC2-(9-chloro-7-phenyl-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)-N,N-dimethylethanamine
SMILESCN(C)CCC1=NN=C2CN=C(c3ccccc3)c3cc(Cl)ccc3N2C1
InChIInChI=1S/C21H22ClN5/c1-26(2)11-10-17-14-27-19-9-8-16(22)12-18(19)21(15-6-4-3-5-7-15)23-13-20(27)25-24-17/h3-9,12H,10-11,13-14H2,1-2H3
InChIKeyGGOYIEPAJUMIES-UHFFFAOYSA-N
MW379.90 g/mol
LogP3.72
Rot. Bonds4

About 2-(9-chloro-7-phenyl-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)-N,N-dimethylethanamine

2-(9-chloro-7-phenyl-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)-N,N-dimethylethanamine (PubChem CID 21431404) has the molecular formula C21H22ClN5 and a molecular weight of 379.90 g/mol. Its IUPAC name is 2-(9-chloro-7-phenyl-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-(9-chloro-7-phenyl-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)-N,N-dimethylethanamine
PubChem CID21431404
Molecular FormulaC21H22ClN5
Molecular Weight379.90 g/mol
Exact Mass379.16
IUPAC Name2-(9-chloro-7-phenyl-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)-N,N-dimethylethanamine
SMILESCN(C)CCC1=NN=C2CN=C(c3ccccc3)c3cc(Cl)ccc3N2C1
InChIInChI=1S/C21H22ClN5/c1-26(2)11-10-17-14-27-19-9-8-16(22)12-18(19)21(15-6-4-3-5-7-15)23-13-20(27)25-24-17/h3-9,12H,10-11,13-14H2,1-2H3
InChIKeyGGOYIEPAJUMIES-UHFFFAOYSA-N
XLogP3.72
TPSA43.56 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 ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(9-chloro-7-phenyl-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)-N,N-dimethylethanamine?
The IUPAC name of 2-(9-chloro-7-phenyl-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)-N,N-dimethylethanamine (CID 21431404) is 2-(9-chloro-7-phenyl-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)-N,N-dimethylethanamine.
What is the SMILES notation for 2-(9-chloro-7-phenyl-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)-N,N-dimethylethanamine?
The canonical SMILES for 2-(9-chloro-7-phenyl-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)-N,N-dimethylethanamine is CN(C)CCC1=NN=C2CN=C(c3ccccc3)c3cc(Cl)ccc3N2C1.
What is the InChIKey of 2-(9-chloro-7-phenyl-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)-N,N-dimethylethanamine?
The InChIKey is GGOYIEPAJUMIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5/c1-26(2)11-10-17-14-27-19-9-8-16(22)12-18(19)21(15-6-4-3-5-7-15)23-13-20(27)25-24-17/h3-9,12H,10-11,13-14H2,1-2H3.
What are the key properties of 2-(9-chloro-7-phenyl-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)-N,N-dimethylethanamine?
2-(9-chloro-7-phenyl-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)-N,N-dimethylethanamine has a molecular weight of 379.90 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-chloro-7-phenyl-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)-N,N-dimethylethanamine is sourced from PubChem (CID 21431404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).