2-(8-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethanamine

C18H16BrN5 — CID 12612408

IUPAC2-(8-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethanamine
SMILESNCCc1nnc2n1-c1ccc(Br)cc1C(c1ccccc1)=NC2
InChIInChI=1S/C18H16BrN5/c19-13-6-7-15-14(10-13)18(12-4-2-1-3-5-12)21-11-17-23-22-16(8-9-20)24(15)17/h1-7,10H,8-9,11,20H2
InChIKeyARAYVTCXPOFLEW-UHFFFAOYSA-N
MW382.27 g/mol
LogP2.88
Rot. Bonds3

About 2-(8-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethanamine

2-(8-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethanamine (PubChem CID 12612408) has the molecular formula C18H16BrN5 and a molecular weight of 382.27 g/mol. Its IUPAC name is 2-(8-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethanamine.

Molecular Properties

Compound Name2-(8-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethanamine
PubChem CID12612408
Molecular FormulaC18H16BrN5
Molecular Weight382.27 g/mol
Exact Mass381.06
IUPAC Name2-(8-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethanamine
SMILESNCCc1nnc2n1-c1ccc(Br)cc1C(c1ccccc1)=NC2
InChIInChI=1S/C18H16BrN5/c19-13-6-7-15-14(10-13)18(12-4-2-1-3-5-12)21-11-17-23-22-16(8-9-20)24(15)17/h1-7,10H,8-9,11,20H2
InChIKeyARAYVTCXPOFLEW-UHFFFAOYSA-N
XLogP2.88
TPSA69.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.27
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(8-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethanamine?
The IUPAC name of 2-(8-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethanamine (CID 12612408) is 2-(8-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethanamine.
What is the SMILES notation for 2-(8-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethanamine?
The canonical SMILES for 2-(8-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethanamine is NCCc1nnc2n1-c1ccc(Br)cc1C(c1ccccc1)=NC2.
What is the InChIKey of 2-(8-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethanamine?
The InChIKey is ARAYVTCXPOFLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN5/c19-13-6-7-15-14(10-13)18(12-4-2-1-3-5-12)21-11-17-23-22-16(8-9-20)24(15)17/h1-7,10H,8-9,11,20H2.
What are the key properties of 2-(8-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethanamine?
2-(8-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethanamine has a molecular weight of 382.27 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethanamine is sourced from PubChem (CID 12612408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).