N,N-dimethyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine

C18H17N5 — CID 3076969

IUPACN,N-dimethyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine
SMILESCN(C)C1=Nc2ccccc2-n2c(nnc2-c2ccccc2)C1
InChIInChI=1S/C18H17N5/c1-22(2)16-12-17-20-21-18(13-8-4-3-5-9-13)23(17)15-11-7-6-10-14(15)19-16/h3-11H,12H2,1-2H3
InChIKeyGXNMIPBIXDHBTM-UHFFFAOYSA-N
MW303.37 g/mol
LogP3.08
Rot. Bonds1

About N,N-dimethyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine

N,N-dimethyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine (PubChem CID 3076969) has the molecular formula C18H17N5 and a molecular weight of 303.37 g/mol. Its IUPAC name is N,N-dimethyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine.

Molecular Properties

Compound NameN,N-dimethyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine
PubChem CID3076969
Molecular FormulaC18H17N5
Molecular Weight303.37 g/mol
Exact Mass303.15
IUPAC NameN,N-dimethyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine
SMILESCN(C)C1=Nc2ccccc2-n2c(nnc2-c2ccccc2)C1
InChIInChI=1S/C18H17N5/c1-22(2)16-12-17-20-21-18(13-8-4-3-5-9-13)23(17)15-11-7-6-10-14(15)19-16/h3-11H,12H2,1-2H3
InChIKeyGXNMIPBIXDHBTM-UHFFFAOYSA-N
XLogP3.08
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine?
The IUPAC name of N,N-dimethyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine (CID 3076969) is N,N-dimethyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine.
What is the SMILES notation for N,N-dimethyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine?
The canonical SMILES for N,N-dimethyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine is CN(C)C1=Nc2ccccc2-n2c(nnc2-c2ccccc2)C1.
What is the InChIKey of N,N-dimethyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine?
The InChIKey is GXNMIPBIXDHBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5/c1-22(2)16-12-17-20-21-18(13-8-4-3-5-9-13)23(17)15-11-7-6-10-14(15)19-16/h3-11H,12H2,1-2H3.
What are the key properties of N,N-dimethyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine?
N,N-dimethyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine has a molecular weight of 303.37 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine is sourced from PubChem (CID 3076969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).