5-methylsulfanyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine

C17H14N4S — CID 3071570

IUPAC5-methylsulfanyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
SMILESCSC1=Nc2ccccc2-n2c(nnc2-c2ccccc2)C1
InChIInChI=1S/C17H14N4S/c1-22-16-11-15-19-20-17(12-7-3-2-4-8-12)21(15)14-10-6-5-9-13(14)18-16/h2-10H,11H2,1H3
InChIKeyOOJFAKVWPFTWEW-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.88
Rot. Bonds1

About 5-methylsulfanyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine

5-methylsulfanyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine (PubChem CID 3071570) has the molecular formula C17H14N4S and a molecular weight of 306.39 g/mol. Its IUPAC name is 5-methylsulfanyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine.

Molecular Properties

Compound Name5-methylsulfanyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
PubChem CID3071570
Molecular FormulaC17H14N4S
Molecular Weight306.39 g/mol
Exact Mass306.09
IUPAC Name5-methylsulfanyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
SMILESCSC1=Nc2ccccc2-n2c(nnc2-c2ccccc2)C1
InChIInChI=1S/C17H14N4S/c1-22-16-11-15-19-20-17(12-7-3-2-4-8-12)21(15)14-10-6-5-9-13(14)18-16/h2-10H,11H2,1H3
InChIKeyOOJFAKVWPFTWEW-UHFFFAOYSA-N
XLogP3.88
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The IUPAC name of 5-methylsulfanyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine (CID 3071570) is 5-methylsulfanyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine.
What is the SMILES notation for 5-methylsulfanyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The canonical SMILES for 5-methylsulfanyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine is CSC1=Nc2ccccc2-n2c(nnc2-c2ccccc2)C1.
What is the InChIKey of 5-methylsulfanyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The InChIKey is OOJFAKVWPFTWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4S/c1-22-16-11-15-19-20-17(12-7-3-2-4-8-12)21(15)14-10-6-5-9-13(14)18-16/h2-10H,11H2,1H3.
What are the key properties of 5-methylsulfanyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
5-methylsulfanyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine has a molecular weight of 306.39 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine is sourced from PubChem (CID 3071570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).