6-tert-butyl-4-[(3,4-dimethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one

C17H22N4O3S — CID 1351643

IUPAC6-tert-butyl-4-[(3,4-dimethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCOc1ccc(C=Nn2c(SC)nnc(C(C)(C)C)c2=O)cc1OC
InChIInChI=1S/C17H22N4O3S/c1-17(2,3)14-15(22)21(16(25-6)20-19-14)18-10-11-7-8-12(23-4)13(9-11)24-5/h7-10H,1-6H3
InChIKeyHBFNFKNTSUINGR-UHFFFAOYSA-N
MW362.46 g/mol
LogP2.56
Rot. Bonds5

About 6-tert-butyl-4-[(3,4-dimethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one

6-tert-butyl-4-[(3,4-dimethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one (PubChem CID 1351643) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 6-tert-butyl-4-[(3,4-dimethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-tert-butyl-4-[(3,4-dimethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
PubChem CID1351643
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name6-tert-butyl-4-[(3,4-dimethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCOc1ccc(C=Nn2c(SC)nnc(C(C)(C)C)c2=O)cc1OC
InChIInChI=1S/C17H22N4O3S/c1-17(2,3)14-15(22)21(16(25-6)20-19-14)18-10-11-7-8-12(23-4)13(9-11)24-5/h7-10H,1-6H3
InChIKeyHBFNFKNTSUINGR-UHFFFAOYSA-N
XLogP2.56
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-[(3,4-dimethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one?
The IUPAC name of 6-tert-butyl-4-[(3,4-dimethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one (CID 1351643) is 6-tert-butyl-4-[(3,4-dimethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one.
What is the SMILES notation for 6-tert-butyl-4-[(3,4-dimethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one?
The canonical SMILES for 6-tert-butyl-4-[(3,4-dimethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one is COc1ccc(C=Nn2c(SC)nnc(C(C)(C)C)c2=O)cc1OC.
What is the InChIKey of 6-tert-butyl-4-[(3,4-dimethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one?
The InChIKey is HBFNFKNTSUINGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-17(2,3)14-15(22)21(16(25-6)20-19-14)18-10-11-7-8-12(23-4)13(9-11)24-5/h7-10H,1-6H3.
What are the key properties of 6-tert-butyl-4-[(3,4-dimethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one?
6-tert-butyl-4-[(3,4-dimethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one has a molecular weight of 362.46 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-[(3,4-dimethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one is sourced from PubChem (CID 1351643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).