6-[5-(3-chlorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C21H15ClN4O2S — CID 136940868

IUPAC6-[5-(3-chlorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCSC1=NN2C(=c3ccccc3=NC2c2ccc(-c3cccc(Cl)c3)o2)C(=O)N1
InChIInChI=1S/C21H15ClN4O2S/c1-29-21-24-20(27)18-14-7-2-3-8-15(14)23-19(26(18)25-21)17-10-9-16(28-17)12-5-4-6-13(22)11-12/h2-11,19H,1H3,(H,24,25,27)
InChIKeyJWUSTCNZHUBPRA-UHFFFAOYSA-N
MW422.90 g/mol
LogP3.11
Rot. Bonds2

About 6-[5-(3-chlorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

6-[5-(3-chlorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136940868) has the molecular formula C21H15ClN4O2S and a molecular weight of 422.90 g/mol. Its IUPAC name is 6-[5-(3-chlorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-[5-(3-chlorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136940868
Molecular FormulaC21H15ClN4O2S
Molecular Weight422.90 g/mol
Exact Mass422.06
IUPAC Name6-[5-(3-chlorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCSC1=NN2C(=c3ccccc3=NC2c2ccc(-c3cccc(Cl)c3)o2)C(=O)N1
InChIInChI=1S/C21H15ClN4O2S/c1-29-21-24-20(27)18-14-7-2-3-8-15(14)23-19(26(18)25-21)17-10-9-16(28-17)12-5-4-6-13(22)11-12/h2-11,19H,1H3,(H,24,25,27)
InChIKeyJWUSTCNZHUBPRA-UHFFFAOYSA-N
XLogP3.11
TPSA70.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.90
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(3-chlorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-[5-(3-chlorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136940868) is 6-[5-(3-chlorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-[5-(3-chlorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-[5-(3-chlorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CSC1=NN2C(=c3ccccc3=NC2c2ccc(-c3cccc(Cl)c3)o2)C(=O)N1.
What is the InChIKey of 6-[5-(3-chlorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is JWUSTCNZHUBPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O2S/c1-29-21-24-20(27)18-14-7-2-3-8-15(14)23-19(26(18)25-21)17-10-9-16(28-17)12-5-4-6-13(22)11-12/h2-11,19H,1H3,(H,24,25,27).
What are the key properties of 6-[5-(3-chlorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-[5-(3-chlorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 422.90 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3-chlorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136940868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).