6-(4-methylphenyl)-N-(4-methylsulfanylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide

C20H20N4O2S — CID 87053939

IUPAC6-(4-methylphenyl)-N-(4-methylsulfanylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
SMILESCSc1ccc(NC(=O)c2nnn3c2COC(c2ccc(C)cc2)C3)cc1
InChIInChI=1S/C20H20N4O2S/c1-13-3-5-14(6-4-13)18-11-24-17(12-26-18)19(22-23-24)20(25)21-15-7-9-16(27-2)10-8-15/h3-10,18H,11-12H2,1-2H3,(H,21,25)
InChIKeyQKJVKAMHLNUSDN-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.83
Rot. Bonds4

About 6-(4-methylphenyl)-N-(4-methylsulfanylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide

6-(4-methylphenyl)-N-(4-methylsulfanylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide (PubChem CID 87053939) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 6-(4-methylphenyl)-N-(4-methylsulfanylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide.

Molecular Properties

Compound Name6-(4-methylphenyl)-N-(4-methylsulfanylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
PubChem CID87053939
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name6-(4-methylphenyl)-N-(4-methylsulfanylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
SMILESCSc1ccc(NC(=O)c2nnn3c2COC(c2ccc(C)cc2)C3)cc1
InChIInChI=1S/C20H20N4O2S/c1-13-3-5-14(6-4-13)18-11-24-17(12-26-18)19(22-23-24)20(25)21-15-7-9-16(27-2)10-8-15/h3-10,18H,11-12H2,1-2H3,(H,21,25)
InChIKeyQKJVKAMHLNUSDN-UHFFFAOYSA-N
XLogP3.83
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(4-methylphenyl)-N-(4-methylsulfanylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-N-(4-methylsulfanylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide?
The IUPAC name of 6-(4-methylphenyl)-N-(4-methylsulfanylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide (CID 87053939) is 6-(4-methylphenyl)-N-(4-methylsulfanylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide.
What is the SMILES notation for 6-(4-methylphenyl)-N-(4-methylsulfanylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide?
The canonical SMILES for 6-(4-methylphenyl)-N-(4-methylsulfanylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide is CSc1ccc(NC(=O)c2nnn3c2COC(c2ccc(C)cc2)C3)cc1.
What is the InChIKey of 6-(4-methylphenyl)-N-(4-methylsulfanylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide?
The InChIKey is QKJVKAMHLNUSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-13-3-5-14(6-4-13)18-11-24-17(12-26-18)19(22-23-24)20(25)21-15-7-9-16(27-2)10-8-15/h3-10,18H,11-12H2,1-2H3,(H,21,25).
What are the key properties of 6-(4-methylphenyl)-N-(4-methylsulfanylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide?
6-(4-methylphenyl)-N-(4-methylsulfanylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide has a molecular weight of 380.47 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-N-(4-methylsulfanylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide is sourced from PubChem (CID 87053939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).