6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-ol

C17H13ClN4O — CID 71291455

IUPAC6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-ol
SMILESCc1nnc2n1-c1ccc(O)cc1C(c1ccc(Cl)cc1)=NC2
InChIInChI=1S/C17H13ClN4O/c1-10-20-21-16-9-19-17(11-2-4-12(18)5-3-11)14-8-13(23)6-7-15(14)22(10)16/h2-8,23H,9H2,1H3
InChIKeyLLPBXMZHLFEIJI-UHFFFAOYSA-N
MW324.77 g/mol
LogP3.29
Rot. Bonds1

About 6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-ol

6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-ol (PubChem CID 71291455) has the molecular formula C17H13ClN4O and a molecular weight of 324.77 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-ol.

Molecular Properties

Compound Name6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-ol
PubChem CID71291455
Molecular FormulaC17H13ClN4O
Molecular Weight324.77 g/mol
Exact Mass324.08
IUPAC Name6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-ol
SMILESCc1nnc2n1-c1ccc(O)cc1C(c1ccc(Cl)cc1)=NC2
InChIInChI=1S/C17H13ClN4O/c1-10-20-21-16-9-19-17(11-2-4-12(18)5-3-11)14-8-13(23)6-7-15(14)22(10)16/h2-8,23H,9H2,1H3
InChIKeyLLPBXMZHLFEIJI-UHFFFAOYSA-N
XLogP3.29
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-ol?
The IUPAC name of 6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-ol (CID 71291455) is 6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-ol.
What is the SMILES notation for 6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-ol?
The canonical SMILES for 6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-ol is Cc1nnc2n1-c1ccc(O)cc1C(c1ccc(Cl)cc1)=NC2.
What is the InChIKey of 6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-ol?
The InChIKey is LLPBXMZHLFEIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O/c1-10-20-21-16-9-19-17(11-2-4-12(18)5-3-11)14-8-13(23)6-7-15(14)22(10)16/h2-8,23H,9H2,1H3.
What are the key properties of 6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-ol?
6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-ol has a molecular weight of 324.77 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-ol is sourced from PubChem (CID 71291455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).