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

C17H14ClN5 — CID 12611937

IUPAC(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine
SMILESNCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIInChI=1S/C17H14ClN5/c18-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)20-10-16-22-21-15(9-19)23(14)16/h1-8H,9-10,19H2
InChIKeyIITNCTOGXYNNRY-UHFFFAOYSA-N
MW323.79 g/mol
LogP2.73
Rot. Bonds2

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

(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine (PubChem CID 12611937) has the molecular formula C17H14ClN5 and a molecular weight of 323.79 g/mol. Its IUPAC name is (8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine.

Molecular Properties

Compound Name(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine
PubChem CID12611937
Molecular FormulaC17H14ClN5
Molecular Weight323.79 g/mol
Exact Mass323.09
IUPAC Name(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine
SMILESNCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIInChI=1S/C17H14ClN5/c18-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)20-10-16-22-21-15(9-19)23(14)16/h1-8H,9-10,19H2
InChIKeyIITNCTOGXYNNRY-UHFFFAOYSA-N
XLogP2.73
TPSA69.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.79
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine?
The IUPAC name of (8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine (CID 12611937) is (8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine.
What is the SMILES notation for (8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine?
The canonical SMILES for (8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine is NCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2.
What is the InChIKey of (8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine?
The InChIKey is IITNCTOGXYNNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5/c18-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)20-10-16-22-21-15(9-19)23(14)16/h1-8H,9-10,19H2.
What are the key properties of (8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine?
(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine has a molecular weight of 323.79 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine is sourced from PubChem (CID 12611937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).