3-[(2-fluorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C24H19FN4O2S — CID 136939535

IUPAC3-[(2-fluorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1ccccc1C1N=c2ccccc2=C2C(=O)NC(SCc3ccccc3F)=NN21
InChIInChI=1S/C24H19FN4O2S/c1-31-20-13-7-4-10-17(20)22-26-19-12-6-3-9-16(19)21-23(30)27-24(28-29(21)22)32-14-15-8-2-5-11-18(15)25/h2-13,22H,14H2,1H3,(H,27,28,30)
InChIKeyRBVWJUCHOJYWLL-UHFFFAOYSA-N
MW446.51 g/mol
LogP2.91
Rot. Bonds4

About 3-[(2-fluorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

3-[(2-fluorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939535) has the molecular formula C24H19FN4O2S and a molecular weight of 446.51 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939535
Molecular FormulaC24H19FN4O2S
Molecular Weight446.51 g/mol
Exact Mass446.12
IUPAC Name3-[(2-fluorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1ccccc1C1N=c2ccccc2=C2C(=O)NC(SCc3ccccc3F)=NN21
InChIInChI=1S/C24H19FN4O2S/c1-31-20-13-7-4-10-17(20)22-26-19-12-6-3-9-16(19)21-23(30)27-24(28-29(21)22)32-14-15-8-2-5-11-18(15)25/h2-13,22H,14H2,1H3,(H,27,28,30)
InChIKeyRBVWJUCHOJYWLL-UHFFFAOYSA-N
XLogP2.91
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939535) is 3-[(2-fluorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 3-[(2-fluorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 3-[(2-fluorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is COc1ccccc1C1N=c2ccccc2=C2C(=O)NC(SCc3ccccc3F)=NN21.
What is the InChIKey of 3-[(2-fluorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is RBVWJUCHOJYWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O2S/c1-31-20-13-7-4-10-17(20)22-26-19-12-6-3-9-16(19)21-23(30)27-24(28-29(21)22)32-14-15-8-2-5-11-18(15)25/h2-13,22H,14H2,1H3,(H,27,28,30).
What are the key properties of 3-[(2-fluorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
3-[(2-fluorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 446.51 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).