N,N-dimethyl-1-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine

C19H19N5 — CID 12612384

IUPACN,N-dimethyl-1-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine
SMILESCN(C)Cc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2
InChIInChI=1S/C19H19N5/c1-23(2)13-18-22-21-17-12-20-19(14-8-4-3-5-9-14)15-10-6-7-11-16(15)24(17)18/h3-11H,12-13H2,1-2H3
InChIKeyOUGDNLWJKYDPDQ-UHFFFAOYSA-N
MW317.40 g/mol
LogP2.68
Rot. Bonds3

About N,N-dimethyl-1-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine

N,N-dimethyl-1-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine (PubChem CID 12612384) has the molecular formula C19H19N5 and a molecular weight of 317.40 g/mol. Its IUPAC name is N,N-dimethyl-1-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine
PubChem CID12612384
Molecular FormulaC19H19N5
Molecular Weight317.40 g/mol
Exact Mass317.16
IUPAC NameN,N-dimethyl-1-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine
SMILESCN(C)Cc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2
InChIInChI=1S/C19H19N5/c1-23(2)13-18-22-21-17-12-20-19(14-8-4-3-5-9-14)15-10-6-7-11-16(15)24(17)18/h3-11H,12-13H2,1-2H3
InChIKeyOUGDNLWJKYDPDQ-UHFFFAOYSA-N
XLogP2.68
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 52.68
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-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine?
The IUPAC name of N,N-dimethyl-1-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine (CID 12612384) is N,N-dimethyl-1-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine.
What is the SMILES notation for N,N-dimethyl-1-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine?
The canonical SMILES for N,N-dimethyl-1-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine is CN(C)Cc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2.
What is the InChIKey of N,N-dimethyl-1-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine?
The InChIKey is OUGDNLWJKYDPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5/c1-23(2)13-18-22-21-17-12-20-19(14-8-4-3-5-9-14)15-10-6-7-11-16(15)24(17)18/h3-11H,12-13H2,1-2H3.
What are the key properties of N,N-dimethyl-1-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine?
N,N-dimethyl-1-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine has a molecular weight of 317.40 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine is sourced from PubChem (CID 12612384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).