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

C19H16Cl2N4OS — CID 137237621

IUPAC(6S)-6-(2,6-dichlorophenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2c(Cl)cccc2Cl)C(=O)N1
InChIInChI=1S/C19H16Cl2N4OS/c1-2-10-27-19-23-18(26)16-11-6-3-4-9-14(11)22-17(25(16)24-19)15-12(20)7-5-8-13(15)21/h3-9,17H,2,10H2,1H3,(H,23,24,26)/t17-/m0/s1
InChIKeyBHWGQYBIYBJYGS-KRWDZBQOSA-N
MW419.34 g/mol
LogP3.28
Rot. Bonds3

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

(6S)-6-(2,6-dichlorophenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137237621) has the molecular formula C19H16Cl2N4OS and a molecular weight of 419.34 g/mol. Its IUPAC name is (6S)-6-(2,6-dichlorophenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-6-(2,6-dichlorophenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137237621
Molecular FormulaC19H16Cl2N4OS
Molecular Weight419.34 g/mol
Exact Mass418.04
IUPAC Name(6S)-6-(2,6-dichlorophenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2c(Cl)cccc2Cl)C(=O)N1
InChIInChI=1S/C19H16Cl2N4OS/c1-2-10-27-19-23-18(26)16-11-6-3-4-9-14(11)22-17(25(16)24-19)15-12(20)7-5-8-13(15)21/h3-9,17H,2,10H2,1H3,(H,23,24,26)/t17-/m0/s1
InChIKeyBHWGQYBIYBJYGS-KRWDZBQOSA-N
XLogP3.28
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2,6-dichlorophenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-6-(2,6-dichlorophenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137237621) is (6S)-6-(2,6-dichlorophenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-6-(2,6-dichlorophenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-6-(2,6-dichlorophenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2c(Cl)cccc2Cl)C(=O)N1.
What is the InChIKey of (6S)-6-(2,6-dichlorophenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is BHWGQYBIYBJYGS-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H16Cl2N4OS/c1-2-10-27-19-23-18(26)16-11-6-3-4-9-14(11)22-17(25(16)24-19)15-12(20)7-5-8-13(15)21/h3-9,17H,2,10H2,1H3,(H,23,24,26)/t17-/m0/s1.
What are the key properties of (6S)-6-(2,6-dichlorophenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-6-(2,6-dichlorophenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 419.34 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(2,6-dichlorophenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137237621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).