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

C18H17N5 — CID 12612410

IUPAC2-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethanamine
SMILESNCCc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2
InChIInChI=1S/C18H17N5/c19-11-10-16-21-22-17-12-20-18(13-6-2-1-3-7-13)14-8-4-5-9-15(14)23(16)17/h1-9H,10-12,19H2
InChIKeyHMLLMSKLAANJGP-UHFFFAOYSA-N
MW303.37 g/mol
LogP2.12
Rot. Bonds3

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

2-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethanamine (PubChem CID 12612410) has the molecular formula C18H17N5 and a molecular weight of 303.37 g/mol. Its IUPAC name is 2-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethanamine.

Molecular Properties

Compound Name2-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethanamine
PubChem CID12612410
Molecular FormulaC18H17N5
Molecular Weight303.37 g/mol
Exact Mass303.15
IUPAC Name2-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethanamine
SMILESNCCc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2
InChIInChI=1S/C18H17N5/c19-11-10-16-21-22-17-12-20-18(13-6-2-1-3-7-13)14-8-4-5-9-15(14)23(16)17/h1-9H,10-12,19H2
InChIKeyHMLLMSKLAANJGP-UHFFFAOYSA-N
XLogP2.12
TPSA69.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Alprazolam
CID 2118
Triazolam
CID 5556
Adinazolam
CID 37632
Bromazolam
CID 12562546
Flubromazolam
CID 21930924
4H-(1,2,4)Triazolo(4,3-a)(1,4)benzodiazepine, 6-(2-fluorophenyl)-1-methyl-8-nitro-
CID 137700379
8-chloro-6-(2-fluorophenyl)-1-methyl-4H-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepine
CID 10359044
2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}aniline
CID 746455
4'-chloro Deschloroalprazolam
CID 142641556
8-ethynyl-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 14851900
8-Chloro-N-methyl-6-phenyl-4H-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepine-1-methanamine
CID 119094
Nitrazolam
CID 20317278

Frequently Asked Questions

What is the IUPAC name of 2-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethanamine?
The IUPAC name of 2-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethanamine (CID 12612410) is 2-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethanamine.
What is the SMILES notation for 2-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethanamine?
The canonical SMILES for 2-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethanamine is NCCc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2.
What is the InChIKey of 2-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethanamine?
The InChIKey is HMLLMSKLAANJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5/c19-11-10-16-21-22-17-12-20-18(13-6-2-1-3-7-13)14-8-4-5-9-15(14)23(16)17/h1-9H,10-12,19H2.
What are the key properties of 2-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethanamine?
2-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethanamine has a molecular weight of 303.37 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethanamine is sourced from PubChem (CID 12612410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).