3-prop-2-enylsulfanyl-6-pyridin-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C18H15N5OS — CID 136938794

IUPAC3-prop-2-enylsulfanyl-6-pyridin-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3ccccc3=NC2c2cccnc2)C(=O)N1
InChIInChI=1S/C18H15N5OS/c1-2-10-25-18-21-17(24)15-13-7-3-4-8-14(13)20-16(23(15)22-18)12-6-5-9-19-11-12/h2-9,11,16H,1,10H2,(H,21,22,24)
InChIKeyPSDHXBZSBQTFMA-UHFFFAOYSA-N
MW349.42 g/mol
LogP1.14
Rot. Bonds3

About 3-prop-2-enylsulfanyl-6-pyridin-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

3-prop-2-enylsulfanyl-6-pyridin-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136938794) 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-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name3-prop-2-enylsulfanyl-6-pyridin-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136938794
Molecular FormulaC18H15N5OS
Molecular Weight349.42 g/mol
Exact Mass349.10
IUPAC Name3-prop-2-enylsulfanyl-6-pyridin-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3ccccc3=NC2c2cccnc2)C(=O)N1
InChIInChI=1S/C18H15N5OS/c1-2-10-25-18-21-17(24)15-13-7-3-4-8-14(13)20-16(23(15)22-18)12-6-5-9-19-11-12/h2-9,11,16H,1,10H2,(H,21,22,24)
InChIKeyPSDHXBZSBQTFMA-UHFFFAOYSA-N
XLogP1.14
TPSA69.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 3-prop-2-enylsulfanyl-6-pyridin-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136938794) is 3-prop-2-enylsulfanyl-6-pyridin-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 3-prop-2-enylsulfanyl-6-pyridin-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 3-prop-2-enylsulfanyl-6-pyridin-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is C=CCSC1=NN2C(=c3ccccc3=NC2c2cccnc2)C(=O)N1.
What is the InChIKey of 3-prop-2-enylsulfanyl-6-pyridin-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is PSDHXBZSBQTFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5OS/c1-2-10-25-18-21-17(24)15-13-7-3-4-8-14(13)20-16(23(15)22-18)12-6-5-9-19-11-12/h2-9,11,16H,1,10H2,(H,21,22,24).
What are the key properties of 3-prop-2-enylsulfanyl-6-pyridin-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
3-prop-2-enylsulfanyl-6-pyridin-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 349.42 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enylsulfanyl-6-pyridin-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136938794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).