6-[2-[(2,3-dimethoxyphenyl)methylideneamino]phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one

C18H16N4O3S — CID 2320091

IUPAC6-[2-[(2,3-dimethoxyphenyl)methylideneamino]phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCOc1cccc(/C=N/c2ccccc2-c2n[nH]c(=S)[nH]c2=O)c1OC
InChIInChI=1S/C18H16N4O3S/c1-24-14-9-5-6-11(16(14)25-2)10-19-13-8-4-3-7-12(13)15-17(23)20-18(26)22-21-15/h3-10H,1-2H3,(H2,20,22,23,26)/b19-10+
InChIKeyNJCOWJGIHHCVNX-VXLYETTFSA-N
MW368.42 g/mol
LogP3.26
Rot. Bonds5

About 6-[2-[(2,3-dimethoxyphenyl)methylideneamino]phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one

6-[2-[(2,3-dimethoxyphenyl)methylideneamino]phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 2320091) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 6-[2-[(2,3-dimethoxyphenyl)methylideneamino]phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[2-[(2,3-dimethoxyphenyl)methylideneamino]phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID2320091
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name6-[2-[(2,3-dimethoxyphenyl)methylideneamino]phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCOc1cccc(/C=N/c2ccccc2-c2n[nH]c(=S)[nH]c2=O)c1OC
InChIInChI=1S/C18H16N4O3S/c1-24-14-9-5-6-11(16(14)25-2)10-19-13-8-4-3-7-12(13)15-17(23)20-18(26)22-21-15/h3-10H,1-2H3,(H2,20,22,23,26)/b19-10+
InChIKeyNJCOWJGIHHCVNX-VXLYETTFSA-N
XLogP3.26
TPSA92.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(2,3-dimethoxyphenyl)methylideneamino]phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-[2-[(2,3-dimethoxyphenyl)methylideneamino]phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 2320091) is 6-[2-[(2,3-dimethoxyphenyl)methylideneamino]phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[2-[(2,3-dimethoxyphenyl)methylideneamino]phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[2-[(2,3-dimethoxyphenyl)methylideneamino]phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one is COc1cccc(/C=N/c2ccccc2-c2n[nH]c(=S)[nH]c2=O)c1OC.
What is the InChIKey of 6-[2-[(2,3-dimethoxyphenyl)methylideneamino]phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is NJCOWJGIHHCVNX-VXLYETTFSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-24-14-9-5-6-11(16(14)25-2)10-19-13-8-4-3-7-12(13)15-17(23)20-18(26)22-21-15/h3-10H,1-2H3,(H2,20,22,23,26)/b19-10+.
What are the key properties of 6-[2-[(2,3-dimethoxyphenyl)methylideneamino]phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-[2-[(2,3-dimethoxyphenyl)methylideneamino]phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 368.42 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(2,3-dimethoxyphenyl)methylideneamino]phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 2320091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).