3-N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine

C19H20N6O2S — CID 17075082

IUPAC3-N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
SMILESC/C(=N\Nc1nnc(SCc2ccc(C)cc2)n1N)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H20N6O2S/c1-12-3-5-14(6-4-12)10-28-19-24-23-18(25(19)20)22-21-13(2)15-7-8-16-17(9-15)27-11-26-16/h3-9H,10-11,20H2,1-2H3,(H,22,23)/b21-13+
InChIKeyPXUUIFGHYYBSTC-FYJGNVAPSA-N
MW396.48 g/mol
LogP3.16
Rot. Bonds6

About 3-N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine

3-N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine (PubChem CID 17075082) has the molecular formula C19H20N6O2S and a molecular weight of 396.48 g/mol. Its IUPAC name is 3-N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine.

Molecular Properties

Compound Name3-N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
PubChem CID17075082
Molecular FormulaC19H20N6O2S
Molecular Weight396.48 g/mol
Exact Mass396.14
IUPAC Name3-N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
SMILESC/C(=N\Nc1nnc(SCc2ccc(C)cc2)n1N)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H20N6O2S/c1-12-3-5-14(6-4-12)10-28-19-24-23-18(25(19)20)22-21-13(2)15-7-8-16-17(9-15)27-11-26-16/h3-9H,10-11,20H2,1-2H3,(H,22,23)/b21-13+
InChIKeyPXUUIFGHYYBSTC-FYJGNVAPSA-N
XLogP3.16
TPSA99.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-amino-5-[(2E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 17075090
2-[[4-amino-5-[(2E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide
CID 17075064
2-[[4-amino-5-[(2E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide
CID 17075107
2-[[4-amino-5-[(2E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 17075060
2-[[4-amino-5-[(2E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butan-2-ylphenyl)acetamide
CID 17075093
2-[[4-amino-5-[(2E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17075109
5-[(3-methylphenyl)methylsulfanyl]-3-N-[(E)-1-pyridin-4-ylethylideneamino]-1,2,4-triazole-3,4-diamine
CID 17076580
3-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
CID 28922634
3-N-(cyclohexylideneamino)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
CID 17077214
3-N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
CID 17076263
2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3-benzodioxol-5-yl)ethanone
CID 17344800
2-[[4-amino-5-[(2Z)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 28875252

Frequently Asked Questions

What is the IUPAC name of 3-N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine?
The IUPAC name of 3-N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine (CID 17075082) is 3-N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine.
What is the SMILES notation for 3-N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine?
The canonical SMILES for 3-N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine is C/C(=N\Nc1nnc(SCc2ccc(C)cc2)n1N)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine?
The InChIKey is PXUUIFGHYYBSTC-FYJGNVAPSA-N. The full InChI is InChI=1S/C19H20N6O2S/c1-12-3-5-14(6-4-12)10-28-19-24-23-18(25(19)20)22-21-13(2)15-7-8-16-17(9-15)27-11-26-16/h3-9H,10-11,20H2,1-2H3,(H,22,23)/b21-13+.
What are the key properties of 3-N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine?
3-N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine has a molecular weight of 396.48 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine is sourced from PubChem (CID 17075082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).