6-(2-chloro-4-hydroxy-5-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C25H21ClN4O3S — CID 136939870

IUPAC6-(2-chloro-4-hydroxy-5-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1cc(C2N=c3ccccc3=C3C(=O)NC(SCc4ccc(C)cc4)=NN32)c(Cl)cc1O
InChIInChI=1S/C25H21ClN4O3S/c1-14-7-9-15(10-8-14)13-34-25-28-24(32)22-16-5-3-4-6-19(16)27-23(30(22)29-25)17-11-21(33-2)20(31)12-18(17)26/h3-12,23,31H,13H2,1-2H3,(H,28,29,32)
InChIKeyQOWHWRCDDDKIEH-UHFFFAOYSA-N
MW492.99 g/mol
LogP3.44
Rot. Bonds4

About 6-(2-chloro-4-hydroxy-5-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

6-(2-chloro-4-hydroxy-5-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939870) has the molecular formula C25H21ClN4O3S and a molecular weight of 492.99 g/mol. Its IUPAC name is 6-(2-chloro-4-hydroxy-5-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(2-chloro-4-hydroxy-5-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939870
Molecular FormulaC25H21ClN4O3S
Molecular Weight492.99 g/mol
Exact Mass492.10
IUPAC Name6-(2-chloro-4-hydroxy-5-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1cc(C2N=c3ccccc3=C3C(=O)NC(SCc4ccc(C)cc4)=NN32)c(Cl)cc1O
InChIInChI=1S/C25H21ClN4O3S/c1-14-7-9-15(10-8-14)13-34-25-28-24(32)22-16-5-3-4-6-19(16)27-23(30(22)29-25)17-11-21(33-2)20(31)12-18(17)26/h3-12,23,31H,13H2,1-2H3,(H,28,29,32)
InChIKeyQOWHWRCDDDKIEH-UHFFFAOYSA-N
XLogP3.44
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.99
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-hydroxy-5-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(2-chloro-4-hydroxy-5-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939870) is 6-(2-chloro-4-hydroxy-5-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-(2-chloro-4-hydroxy-5-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(2-chloro-4-hydroxy-5-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is COc1cc(C2N=c3ccccc3=C3C(=O)NC(SCc4ccc(C)cc4)=NN32)c(Cl)cc1O.
What is the InChIKey of 6-(2-chloro-4-hydroxy-5-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is QOWHWRCDDDKIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O3S/c1-14-7-9-15(10-8-14)13-34-25-28-24(32)22-16-5-3-4-6-19(16)27-23(30(22)29-25)17-11-21(33-2)20(31)12-18(17)26/h3-12,23,31H,13H2,1-2H3,(H,28,29,32).
What are the key properties of 6-(2-chloro-4-hydroxy-5-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(2-chloro-4-hydroxy-5-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 492.99 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-hydroxy-5-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).