3-prop-2-enylsulfanyl-6-pyridin-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C18H15N5OS — CID 2895424

IUPAC3-prop-2-enylsulfanyl-6-pyridin-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESC=CCSc1nnc2c(n1)OC(c1cccnc1)Nc1ccccc1-2
InChIInChI=1S/C18H15N5OS/c1-2-10-25-18-21-17-15(22-23-18)13-7-3-4-8-14(13)20-16(24-17)12-6-5-9-19-11-12/h2-9,11,16,20H,1,10H2
InChIKeyPXQQCFKCBWOOTK-UHFFFAOYSA-N
MW349.42 g/mol
LogP3.71
Rot. Bonds4

About 3-prop-2-enylsulfanyl-6-pyridin-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

3-prop-2-enylsulfanyl-6-pyridin-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 2895424) has the molecular formula C18H15N5OS and a molecular weight of 349.42 g/mol. Its IUPAC name is 3-prop-2-enylsulfanyl-6-pyridin-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name3-prop-2-enylsulfanyl-6-pyridin-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID2895424
Molecular FormulaC18H15N5OS
Molecular Weight349.42 g/mol
Exact Mass349.10
IUPAC Name3-prop-2-enylsulfanyl-6-pyridin-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESC=CCSc1nnc2c(n1)OC(c1cccnc1)Nc1ccccc1-2
InChIInChI=1S/C18H15N5OS/c1-2-10-25-18-21-17-15(22-23-18)13-7-3-4-8-14(13)20-16(24-17)12-6-5-9-19-11-12/h2-9,11,16,20H,1,10H2
InChIKeyPXQQCFKCBWOOTK-UHFFFAOYSA-N
XLogP3.71
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enylsulfanyl-6-pyridin-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 3-prop-2-enylsulfanyl-6-pyridin-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 2895424) is 3-prop-2-enylsulfanyl-6-pyridin-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 3-prop-2-enylsulfanyl-6-pyridin-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 3-prop-2-enylsulfanyl-6-pyridin-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is C=CCSc1nnc2c(n1)OC(c1cccnc1)Nc1ccccc1-2.
What is the InChIKey of 3-prop-2-enylsulfanyl-6-pyridin-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is PXQQCFKCBWOOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5OS/c1-2-10-25-18-21-17-15(22-23-18)13-7-3-4-8-14(13)20-16(24-17)12-6-5-9-19-11-12/h2-9,11,16,20H,1,10H2.
What are the key properties of 3-prop-2-enylsulfanyl-6-pyridin-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
3-prop-2-enylsulfanyl-6-pyridin-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 349.42 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enylsulfanyl-6-pyridin-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 2895424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).