6-(2-chlorophenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C19H17ClN4OS — CID 136940290

IUPAC6-(2-chlorophenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCSC1=NN2C(=c3ccccc3=NC2c2ccccc2Cl)C(=O)N1
InChIInChI=1S/C19H17ClN4OS/c1-2-11-26-19-22-18(25)16-13-8-4-6-10-15(13)21-17(24(16)23-19)12-7-3-5-9-14(12)20/h3-10,17H,2,11H2,1H3,(H,22,23,25)
InChIKeyHSAZVADQSYYGKA-UHFFFAOYSA-N
MW384.89 g/mol
LogP2.63
Rot. Bonds3

About 6-(2-chlorophenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

6-(2-chlorophenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136940290) has the molecular formula C19H17ClN4OS and a molecular weight of 384.89 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(2-chlorophenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136940290
Molecular FormulaC19H17ClN4OS
Molecular Weight384.89 g/mol
Exact Mass384.08
IUPAC Name6-(2-chlorophenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCSC1=NN2C(=c3ccccc3=NC2c2ccccc2Cl)C(=O)N1
InChIInChI=1S/C19H17ClN4OS/c1-2-11-26-19-22-18(25)16-13-8-4-6-10-15(13)21-17(24(16)23-19)12-7-3-5-9-14(12)20/h3-10,17H,2,11H2,1H3,(H,22,23,25)
InChIKeyHSAZVADQSYYGKA-UHFFFAOYSA-N
XLogP2.63
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(2-chlorophenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136940290) is 6-(2-chlorophenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-(2-chlorophenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(2-chlorophenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCSC1=NN2C(=c3ccccc3=NC2c2ccccc2Cl)C(=O)N1.
What is the InChIKey of 6-(2-chlorophenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is HSAZVADQSYYGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4OS/c1-2-11-26-19-22-18(25)16-13-8-4-6-10-15(13)21-17(24(16)23-19)12-7-3-5-9-14(12)20/h3-10,17H,2,11H2,1H3,(H,22,23,25).
What are the key properties of 6-(2-chlorophenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(2-chlorophenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 384.89 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136940290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).