(8-chloro-7-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)methanol

C18H15ClN4O — CID 57048348

IUPAC(8-chloro-7-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)methanol
SMILESCc1c(Cl)ccc2c1C(c1ccccc1)=NC(CO)c1nncn1-2
InChIInChI=1S/C18H15ClN4O/c1-11-13(19)7-8-15-16(11)17(12-5-3-2-4-6-12)21-14(9-24)18-22-20-10-23(15)18/h2-8,10,14,24H,9H2,1H3
InChIKeyAXZBMTAWHOUFSG-UHFFFAOYSA-N
MW338.80 g/mol
LogP3.11
Rot. Bonds2

About (8-chloro-7-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)methanol

(8-chloro-7-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)methanol (PubChem CID 57048348) has the molecular formula C18H15ClN4O and a molecular weight of 338.80 g/mol. Its IUPAC name is (8-chloro-7-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)methanol.

Molecular Properties

Compound Name(8-chloro-7-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)methanol
PubChem CID57048348
Molecular FormulaC18H15ClN4O
Molecular Weight338.80 g/mol
Exact Mass338.09
IUPAC Name(8-chloro-7-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)methanol
SMILESCc1c(Cl)ccc2c1C(c1ccccc1)=NC(CO)c1nncn1-2
InChIInChI=1S/C18H15ClN4O/c1-11-13(19)7-8-15-16(11)17(12-5-3-2-4-6-12)21-14(9-24)18-22-20-10-23(15)18/h2-8,10,14,24H,9H2,1H3
InChIKeyAXZBMTAWHOUFSG-UHFFFAOYSA-N
XLogP3.11
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (8-chloro-7-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)methanol?
The IUPAC name of (8-chloro-7-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)methanol (CID 57048348) is (8-chloro-7-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)methanol.
What is the SMILES notation for (8-chloro-7-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)methanol?
The canonical SMILES for (8-chloro-7-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)methanol is Cc1c(Cl)ccc2c1C(c1ccccc1)=NC(CO)c1nncn1-2.
What is the InChIKey of (8-chloro-7-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)methanol?
The InChIKey is AXZBMTAWHOUFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O/c1-11-13(19)7-8-15-16(11)17(12-5-3-2-4-6-12)21-14(9-24)18-22-20-10-23(15)18/h2-8,10,14,24H,9H2,1H3.
What are the key properties of (8-chloro-7-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)methanol?
(8-chloro-7-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)methanol has a molecular weight of 338.80 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-chloro-7-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)methanol is sourced from PubChem (CID 57048348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).