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

C24H20N4O2S — CID 135810825

IUPAC3-benzylsulfanyl-6-(4-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1ccc(C2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4)=NN32)cc1
InChIInChI=1S/C24H20N4O2S/c1-30-18-13-11-17(12-14-18)22-25-20-10-6-5-9-19(20)21-23(29)26-24(27-28(21)22)31-15-16-7-3-2-4-8-16/h2-14,22H,15H2,1H3,(H,26,27,29)
InChIKeyNLMCXSHTDFCHFB-UHFFFAOYSA-N
MW428.52 g/mol
LogP2.77
Rot. Bonds4

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

3-benzylsulfanyl-6-(4-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 135810825) has the molecular formula C24H20N4O2S and a molecular weight of 428.52 g/mol. Its IUPAC name is 3-benzylsulfanyl-6-(4-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name3-benzylsulfanyl-6-(4-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID135810825
Molecular FormulaC24H20N4O2S
Molecular Weight428.52 g/mol
Exact Mass428.13
IUPAC Name3-benzylsulfanyl-6-(4-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1ccc(C2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4)=NN32)cc1
InChIInChI=1S/C24H20N4O2S/c1-30-18-13-11-17(12-14-18)22-25-20-10-6-5-9-19(20)21-23(29)26-24(27-28(21)22)31-15-16-7-3-2-4-8-16/h2-14,22H,15H2,1H3,(H,26,27,29)
InChIKeyNLMCXSHTDFCHFB-UHFFFAOYSA-N
XLogP2.77
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-6-(4-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 3-benzylsulfanyl-6-(4-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 135810825) is 3-benzylsulfanyl-6-(4-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 3-benzylsulfanyl-6-(4-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 3-benzylsulfanyl-6-(4-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is COc1ccc(C2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4)=NN32)cc1.
What is the InChIKey of 3-benzylsulfanyl-6-(4-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is NLMCXSHTDFCHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2S/c1-30-18-13-11-17(12-14-18)22-25-20-10-6-5-9-19(20)21-23(29)26-24(27-28(21)22)31-15-16-7-3-2-4-8-16/h2-14,22H,15H2,1H3,(H,26,27,29).
What are the key properties of 3-benzylsulfanyl-6-(4-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
3-benzylsulfanyl-6-(4-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 428.52 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-6-(4-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 135810825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).