6-(5-chloro-2-phenylmethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C30H22ClFN4O2S — CID 136939271

IUPAC6-(5-chloro-2-phenylmethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESO=C1NC(SCc2ccccc2F)=NN2C1=c1ccccc1=NC2c1cc(Cl)ccc1OCc1ccccc1
InChIInChI=1S/C30H22ClFN4O2S/c31-21-14-15-26(38-17-19-8-2-1-3-9-19)23(16-21)28-33-25-13-7-5-11-22(25)27-29(37)34-30(35-36(27)28)39-18-20-10-4-6-12-24(20)32/h1-16,28H,17-18H2,(H,34,35,37)
InChIKeyZXSIEOXMLOJLBO-UHFFFAOYSA-N
MW557.05 g/mol
LogP5.13
Rot. Bonds6

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

6-(5-chloro-2-phenylmethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939271) has the molecular formula C30H22ClFN4O2S and a molecular weight of 557.05 g/mol. Its IUPAC name is 6-(5-chloro-2-phenylmethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(5-chloro-2-phenylmethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939271
Molecular FormulaC30H22ClFN4O2S
Molecular Weight557.05 g/mol
Exact Mass556.11
IUPAC Name6-(5-chloro-2-phenylmethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESO=C1NC(SCc2ccccc2F)=NN2C1=c1ccccc1=NC2c1cc(Cl)ccc1OCc1ccccc1
InChIInChI=1S/C30H22ClFN4O2S/c31-21-14-15-26(38-17-19-8-2-1-3-9-19)23(16-21)28-33-25-13-7-5-11-22(25)27-29(37)34-30(35-36(27)28)39-18-20-10-4-6-12-24(20)32/h1-16,28H,17-18H2,(H,34,35,37)
InChIKeyZXSIEOXMLOJLBO-UHFFFAOYSA-N
XLogP5.13
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.05
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(5-chloro-2-phenylmethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-2-phenylmethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(5-chloro-2-phenylmethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939271) is 6-(5-chloro-2-phenylmethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-(5-chloro-2-phenylmethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(5-chloro-2-phenylmethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is O=C1NC(SCc2ccccc2F)=NN2C1=c1ccccc1=NC2c1cc(Cl)ccc1OCc1ccccc1.
What is the InChIKey of 6-(5-chloro-2-phenylmethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is ZXSIEOXMLOJLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClFN4O2S/c31-21-14-15-26(38-17-19-8-2-1-3-9-19)23(16-21)28-33-25-13-7-5-11-22(25)27-29(37)34-30(35-36(27)28)39-18-20-10-4-6-12-24(20)32/h1-16,28H,17-18H2,(H,34,35,37).
What are the key properties of 6-(5-chloro-2-phenylmethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(5-chloro-2-phenylmethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 557.05 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-2-phenylmethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).