9-chloro-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine

C17H15ClN4 — CID 3041406

IUPAC9-chloro-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
SMILESCC1CNc2ccc(Cl)cc2-n2c(-c3ccccc3)nnc21
InChIInChI=1S/C17H15ClN4/c1-11-10-19-14-8-7-13(18)9-15(14)22-16(11)20-21-17(22)12-5-3-2-4-6-12/h2-9,11,19H,10H2,1H3
InChIKeyAOSFYWVVCOKHIX-UHFFFAOYSA-N
MW310.79 g/mol
LogP4.12
Rot. Bonds1

About 9-chloro-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine

9-chloro-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine (PubChem CID 3041406) has the molecular formula C17H15ClN4 and a molecular weight of 310.79 g/mol. Its IUPAC name is 9-chloro-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine.

Molecular Properties

Compound Name9-chloro-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
PubChem CID3041406
Molecular FormulaC17H15ClN4
Molecular Weight310.79 g/mol
Exact Mass310.10
IUPAC Name9-chloro-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
SMILESCC1CNc2ccc(Cl)cc2-n2c(-c3ccccc3)nnc21
InChIInChI=1S/C17H15ClN4/c1-11-10-19-14-8-7-13(18)9-15(14)22-16(11)20-21-17(22)12-5-3-2-4-6-12/h2-9,11,19H,10H2,1H3
InChIKeyAOSFYWVVCOKHIX-UHFFFAOYSA-N
XLogP4.12
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.79
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The IUPAC name of 9-chloro-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine (CID 3041406) is 9-chloro-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine.
What is the SMILES notation for 9-chloro-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The canonical SMILES for 9-chloro-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine is CC1CNc2ccc(Cl)cc2-n2c(-c3ccccc3)nnc21.
What is the InChIKey of 9-chloro-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The InChIKey is AOSFYWVVCOKHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4/c1-11-10-19-14-8-7-13(18)9-15(14)22-16(11)20-21-17(22)12-5-3-2-4-6-12/h2-9,11,19H,10H2,1H3.
What are the key properties of 9-chloro-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
9-chloro-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine has a molecular weight of 310.79 g/mol, XLogP of 4.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine is sourced from PubChem (CID 3041406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).