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

C18H19BrN6S — CID 17076265

IUPAC3-N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
SMILESC/C(=N\Nc1nnc(SCc2ccccc2C)n1N)c1ccc(Br)cc1
InChIInChI=1S/C18H19BrN6S/c1-12-5-3-4-6-15(12)11-26-18-24-23-17(25(18)20)22-21-13(2)14-7-9-16(19)10-8-14/h3-10H,11,20H2,1-2H3,(H,22,23)/b21-13+
InChIKeyQOGAZETZNSSSFX-FYJGNVAPSA-N
MW431.36 g/mol
LogP4.19
Rot. Bonds6

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

3-N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine (PubChem CID 17076265) has the molecular formula C18H19BrN6S and a molecular weight of 431.36 g/mol. Its IUPAC name is 3-N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine.

Molecular Properties

Compound Name3-N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
PubChem CID17076265
Molecular FormulaC18H19BrN6S
Molecular Weight431.36 g/mol
Exact Mass430.06
IUPAC Name3-N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
SMILESC/C(=N\Nc1nnc(SCc2ccccc2C)n1N)c1ccc(Br)cc1
InChIInChI=1S/C18H19BrN6S/c1-12-5-3-4-6-15(12)11-26-18-24-23-17(25(18)20)22-21-13(2)14-7-9-16(19)10-8-14/h3-10H,11,20H2,1-2H3,(H,22,23)/b21-13+
InChIKeyQOGAZETZNSSSFX-FYJGNVAPSA-N
XLogP4.19
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

3-N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
CID 17076263
5-benzylsulfanyl-3-N-[(Z)-1-phenylethylideneamino]-1,2,4-triazole-3,4-diamine
CID 28693681
2-[[4-amino-5-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide
CID 17076238
2-[[4-amino-5-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 17076301
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-[(E)-(2,3-dichlorophenyl)methylideneamino]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
CID 17074686
3-N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
CID 17075082
5-[(E)-[[4-amino-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]-2-methoxyphenol
CID 17074765
2-[[4-amino-5-[(2Z)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 28875252
2-[[4-amino-5-[(2E)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide
CID 17076554
2-[[4-amino-5-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
CID 17077422

Frequently Asked Questions

What is the IUPAC name of 3-N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine?
The IUPAC name of 3-N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine (CID 17076265) is 3-N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine.
What is the SMILES notation for 3-N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine?
The canonical SMILES for 3-N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine is C/C(=N\Nc1nnc(SCc2ccccc2C)n1N)c1ccc(Br)cc1.
What is the InChIKey of 3-N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine?
The InChIKey is QOGAZETZNSSSFX-FYJGNVAPSA-N. The full InChI is InChI=1S/C18H19BrN6S/c1-12-5-3-4-6-15(12)11-26-18-24-23-17(25(18)20)22-21-13(2)14-7-9-16(19)10-8-14/h3-10H,11,20H2,1-2H3,(H,22,23)/b21-13+.
What are the key properties of 3-N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine?
3-N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine has a molecular weight of 431.36 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine is sourced from PubChem (CID 17076265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).