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

C26H24N4O2S — CID 136939294

IUPAC3-prop-2-enylsulfanyl-6-(2-propoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3ccccc3=NC2c2c(OCCC)ccc3ccccc23)C(=O)N1
InChIInChI=1S/C26H24N4O2S/c1-3-15-32-21-14-13-17-9-5-6-10-18(17)22(21)24-27-20-12-8-7-11-19(20)23-25(31)28-26(29-30(23)24)33-16-4-2/h4-14,24H,2-3,15-16H2,1H3,(H,28,29,31)
InChIKeyDEXQIYKIQTXVNZ-UHFFFAOYSA-N
MW456.57 g/mol
LogP3.69
Rot. Bonds6

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

3-prop-2-enylsulfanyl-6-(2-propoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939294) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is 3-prop-2-enylsulfanyl-6-(2-propoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name3-prop-2-enylsulfanyl-6-(2-propoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939294
Molecular FormulaC26H24N4O2S
Molecular Weight456.57 g/mol
Exact Mass456.16
IUPAC Name3-prop-2-enylsulfanyl-6-(2-propoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3ccccc3=NC2c2c(OCCC)ccc3ccccc23)C(=O)N1
InChIInChI=1S/C26H24N4O2S/c1-3-15-32-21-14-13-17-9-5-6-10-18(17)22(21)24-27-20-12-8-7-11-19(20)23-25(31)28-26(29-30(23)24)33-16-4-2/h4-14,24H,2-3,15-16H2,1H3,(H,28,29,31)
InChIKeyDEXQIYKIQTXVNZ-UHFFFAOYSA-N
XLogP3.69
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.69
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-(2-propoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 3-prop-2-enylsulfanyl-6-(2-propoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939294) is 3-prop-2-enylsulfanyl-6-(2-propoxynaphthalen-1-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-(2-propoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 3-prop-2-enylsulfanyl-6-(2-propoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is C=CCSC1=NN2C(=c3ccccc3=NC2c2c(OCCC)ccc3ccccc23)C(=O)N1.
What is the InChIKey of 3-prop-2-enylsulfanyl-6-(2-propoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is DEXQIYKIQTXVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2S/c1-3-15-32-21-14-13-17-9-5-6-10-18(17)22(21)24-27-20-12-8-7-11-19(20)23-25(31)28-26(29-30(23)24)33-16-4-2/h4-14,24H,2-3,15-16H2,1H3,(H,28,29,31).
What are the key properties of 3-prop-2-enylsulfanyl-6-(2-propoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
3-prop-2-enylsulfanyl-6-(2-propoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 456.57 g/mol, XLogP of 3.69, 6 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-(2-propoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).