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

C19H15ClN4O2S — CID 136939296

IUPAC6-(3-chloro-4-hydroxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3ccccc3=NC2c2ccc(O)c(Cl)c2)C(=O)N1
InChIInChI=1S/C19H15ClN4O2S/c1-2-9-27-19-22-18(26)16-12-5-3-4-6-14(12)21-17(24(16)23-19)11-7-8-15(25)13(20)10-11/h2-8,10,17,25H,1,9H2,(H,22,23,26)
InChIKeyACLSHDHNNLMYEC-UHFFFAOYSA-N
MW398.88 g/mol
LogP2.11
Rot. Bonds3

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

6-(3-chloro-4-hydroxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939296) has the molecular formula C19H15ClN4O2S and a molecular weight of 398.88 g/mol. Its IUPAC name is 6-(3-chloro-4-hydroxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(3-chloro-4-hydroxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939296
Molecular FormulaC19H15ClN4O2S
Molecular Weight398.88 g/mol
Exact Mass398.06
IUPAC Name6-(3-chloro-4-hydroxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3ccccc3=NC2c2ccc(O)c(Cl)c2)C(=O)N1
InChIInChI=1S/C19H15ClN4O2S/c1-2-9-27-19-22-18(26)16-12-5-3-4-6-14(12)21-17(24(16)23-19)11-7-8-15(25)13(20)10-11/h2-8,10,17,25H,1,9H2,(H,22,23,26)
InChIKeyACLSHDHNNLMYEC-UHFFFAOYSA-N
XLogP2.11
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.88
LogP ≤ 52.11
H-Bond Donors ≤ 52
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 6-(3-chloro-4-hydroxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(3-chloro-4-hydroxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939296) is 6-(3-chloro-4-hydroxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-(3-chloro-4-hydroxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(3-chloro-4-hydroxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is C=CCSC1=NN2C(=c3ccccc3=NC2c2ccc(O)c(Cl)c2)C(=O)N1.
What is the InChIKey of 6-(3-chloro-4-hydroxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is ACLSHDHNNLMYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O2S/c1-2-9-27-19-22-18(26)16-12-5-3-4-6-14(12)21-17(24(16)23-19)11-7-8-15(25)13(20)10-11/h2-8,10,17,25H,1,9H2,(H,22,23,26).
What are the key properties of 6-(3-chloro-4-hydroxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(3-chloro-4-hydroxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 398.88 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-hydroxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).