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

C13H14N4S — CID 3071568

IUPAC5-propylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
SMILESCCCSC1=Nc2ccccc2-n2cnnc2C1
InChIInChI=1S/C13H14N4S/c1-2-7-18-13-8-12-16-14-9-17(12)11-6-4-3-5-10(11)15-13/h3-6,9H,2,7-8H2,1H3
InChIKeyHMXNVRRXMCDBNK-UHFFFAOYSA-N
MW258.35 g/mol
LogP3.00
Rot. Bonds2

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

5-propylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine (PubChem CID 3071568) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 5-propylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine.

Molecular Properties

Compound Name5-propylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
PubChem CID3071568
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name5-propylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
SMILESCCCSC1=Nc2ccccc2-n2cnnc2C1
InChIInChI=1S/C13H14N4S/c1-2-7-18-13-8-12-16-14-9-17(12)11-6-4-3-5-10(11)15-13/h3-6,9H,2,7-8H2,1H3
InChIKeyHMXNVRRXMCDBNK-UHFFFAOYSA-N
XLogP3.00
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-propylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The IUPAC name of 5-propylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine (CID 3071568) is 5-propylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine.
What is the SMILES notation for 5-propylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The canonical SMILES for 5-propylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine is CCCSC1=Nc2ccccc2-n2cnnc2C1.
What is the InChIKey of 5-propylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The InChIKey is HMXNVRRXMCDBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c1-2-7-18-13-8-12-16-14-9-17(12)11-6-4-3-5-10(11)15-13/h3-6,9H,2,7-8H2,1H3.
What are the key properties of 5-propylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
5-propylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine has a molecular weight of 258.35 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine is sourced from PubChem (CID 3071568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).