1-ethyl-6-methylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C13H14N4S — CID 20565768

IUPAC1-ethyl-6-methylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCCc1nnc2n1-c1ccccc1C(SC)=NC2
InChIInChI=1S/C13H14N4S/c1-3-11-15-16-12-8-14-13(18-2)9-6-4-5-7-10(9)17(11)12/h4-7H,3,8H2,1-2H3
InChIKeyQSVMHNGOGKQRBL-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.45
Rot. Bonds1

About 1-ethyl-6-methylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

1-ethyl-6-methylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 20565768) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 1-ethyl-6-methylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name1-ethyl-6-methylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID20565768
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name1-ethyl-6-methylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCCc1nnc2n1-c1ccccc1C(SC)=NC2
InChIInChI=1S/C13H14N4S/c1-3-11-15-16-12-8-14-13(18-2)9-6-4-5-7-10(9)17(11)12/h4-7H,3,8H2,1-2H3
InChIKeyQSVMHNGOGKQRBL-UHFFFAOYSA-N
XLogP2.45
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-methylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 1-ethyl-6-methylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 20565768) is 1-ethyl-6-methylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 1-ethyl-6-methylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 1-ethyl-6-methylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is CCc1nnc2n1-c1ccccc1C(SC)=NC2.
What is the InChIKey of 1-ethyl-6-methylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is QSVMHNGOGKQRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c1-3-11-15-16-12-8-14-13(18-2)9-6-4-5-7-10(9)17(11)12/h4-7H,3,8H2,1-2H3.
What are the key properties of 1-ethyl-6-methylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
1-ethyl-6-methylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 258.35 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-methylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 20565768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).