3-benzylsulfanyl-6-(4-chlorophenyl)-10-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C24H19ClN4OS — CID 171355904

IUPAC3-benzylsulfanyl-6-(4-chlorophenyl)-10-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCc1ccc2c(c1)=C1C(=O)NC(SCc3ccccc3)=NN1C(c1ccc(Cl)cc1)N=2
InChIInChI=1S/C24H19ClN4OS/c1-15-7-12-20-19(13-15)21-23(30)27-24(31-14-16-5-3-2-4-6-16)28-29(21)22(26-20)17-8-10-18(25)11-9-17/h2-13,22H,14H2,1H3,(H,27,28,30)
InChIKeyYRPSPYXUDFERHU-UHFFFAOYSA-N
MW446.96 g/mol
LogP3.72
Rot. Bonds3

About 3-benzylsulfanyl-6-(4-chlorophenyl)-10-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

3-benzylsulfanyl-6-(4-chlorophenyl)-10-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 171355904) has the molecular formula C24H19ClN4OS and a molecular weight of 446.96 g/mol. Its IUPAC name is 3-benzylsulfanyl-6-(4-chlorophenyl)-10-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name3-benzylsulfanyl-6-(4-chlorophenyl)-10-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID171355904
Molecular FormulaC24H19ClN4OS
Molecular Weight446.96 g/mol
Exact Mass446.10
IUPAC Name3-benzylsulfanyl-6-(4-chlorophenyl)-10-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCc1ccc2c(c1)=C1C(=O)NC(SCc3ccccc3)=NN1C(c1ccc(Cl)cc1)N=2
InChIInChI=1S/C24H19ClN4OS/c1-15-7-12-20-19(13-15)21-23(30)27-24(31-14-16-5-3-2-4-6-16)28-29(21)22(26-20)17-8-10-18(25)11-9-17/h2-13,22H,14H2,1H3,(H,27,28,30)
InChIKeyYRPSPYXUDFERHU-UHFFFAOYSA-N
XLogP3.72
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-6-(4-chlorophenyl)-10-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 3-benzylsulfanyl-6-(4-chlorophenyl)-10-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 171355904) is 3-benzylsulfanyl-6-(4-chlorophenyl)-10-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 3-benzylsulfanyl-6-(4-chlorophenyl)-10-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 3-benzylsulfanyl-6-(4-chlorophenyl)-10-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is Cc1ccc2c(c1)=C1C(=O)NC(SCc3ccccc3)=NN1C(c1ccc(Cl)cc1)N=2.
What is the InChIKey of 3-benzylsulfanyl-6-(4-chlorophenyl)-10-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is YRPSPYXUDFERHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4OS/c1-15-7-12-20-19(13-15)21-23(30)27-24(31-14-16-5-3-2-4-6-16)28-29(21)22(26-20)17-8-10-18(25)11-9-17/h2-13,22H,14H2,1H3,(H,27,28,30).
What are the key properties of 3-benzylsulfanyl-6-(4-chlorophenyl)-10-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
3-benzylsulfanyl-6-(4-chlorophenyl)-10-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 446.96 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-6-(4-chlorophenyl)-10-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 171355904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).