(6S)-6-(3-chloro-4-hydroxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C19H16ClN4O2S+ — CID 137188666

IUPAC(6S)-6-(3-chloro-4-hydroxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESC=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1ccc(O)c(Cl)c1
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/h2-8,10,17H,1,9H2,(H2,22,23,25,26)/p+1/t17-/m0/s1
InChIKeyJMVYPZYYSLQASI-KRWDZBQOSA-O
MW399.88 g/mol
LogP3.33
Rot. Bonds4

About (6S)-6-(3-chloro-4-hydroxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

(6S)-6-(3-chloro-4-hydroxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137188666) has the molecular formula C19H16ClN4O2S+ and a molecular weight of 399.88 g/mol. Its IUPAC name is (6S)-6-(3-chloro-4-hydroxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name(6S)-6-(3-chloro-4-hydroxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID137188666
Molecular FormulaC19H16ClN4O2S+
Molecular Weight399.88 g/mol
Exact Mass399.07
IUPAC Name(6S)-6-(3-chloro-4-hydroxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESC=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1ccc(O)c(Cl)c1
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/h2-8,10,17H,1,9H2,(H2,22,23,25,26)/p+1/t17-/m0/s1
InChIKeyJMVYPZYYSLQASI-KRWDZBQOSA-O
XLogP3.33
TPSA81.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (6S)-6-(3-chloro-4-hydroxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one with MolForge

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Related Compounds

(6R)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187684
(6R)-10-bromo-6-(4-hydroxy-3-methoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189362
(6R)-10-bromo-6-(3-hydroxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189629
(6R)-3-ethylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188021
(6R)-3-[(2-chlorophenyl)methylsulfanyl]-6-(4-hydroxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188769
(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-(3-ethoxy-4-hydroxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187849
(6S)-3-benzylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188359
(6R)-3-benzylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188358
(6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-(3-hydroxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187886
(6S)-6-(3-ethoxy-4-hydroxyphenyl)-3-propylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189354
(6S)-3-butylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187764
(6R)-6-(3-chloro-5-ethoxy-4-hydroxyphenyl)-3-ethylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187861

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(3-chloro-4-hydroxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The IUPAC name of (6S)-6-(3-chloro-4-hydroxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 137188666) is (6S)-6-(3-chloro-4-hydroxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.
What is the SMILES notation for (6S)-6-(3-chloro-4-hydroxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The canonical SMILES for (6S)-6-(3-chloro-4-hydroxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1ccc(O)c(Cl)c1.
What is the InChIKey of (6S)-6-(3-chloro-4-hydroxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is JMVYPZYYSLQASI-KRWDZBQOSA-O. 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/h2-8,10,17H,1,9H2,(H2,22,23,25,26)/p+1/t17-/m0/s1.
What are the key properties of (6S)-6-(3-chloro-4-hydroxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
(6S)-6-(3-chloro-4-hydroxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 399.88 g/mol, XLogP of 3.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(3-chloro-4-hydroxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137188666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).