3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C13H14N4OS — CID 149253723

IUPAC3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCSc1nnc2c(n1)OCNc1ccccc1-2
InChIInChI=1S/C13H14N4OS/c1-2-7-19-13-15-12-11(16-17-13)9-5-3-4-6-10(9)14-8-18-12/h3-6,14H,2,7-8H2,1H3
InChIKeyOLASGUSPVWYZRC-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.80
Rot. Bonds3

About 3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 149253723) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID149253723
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCSc1nnc2c(n1)OCNc1ccccc1-2
InChIInChI=1S/C13H14N4OS/c1-2-7-19-13-15-12-11(16-17-13)9-5-3-4-6-10(9)14-8-18-12/h3-6,14H,2,7-8H2,1H3
InChIKeyOLASGUSPVWYZRC-UHFFFAOYSA-N
XLogP2.80
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 149253723) is 3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCSc1nnc2c(n1)OCNc1ccccc1-2.
What is the InChIKey of 3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is OLASGUSPVWYZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-2-7-19-13-15-12-11(16-17-13)9-5-3-4-6-10(9)14-8-18-12/h3-6,14H,2,7-8H2,1H3.
What are the key properties of 3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 274.35 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 149253723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).