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

C17H17BrN6S — CID 17074606

IUPAC3-N-[(E)-(4-bromophenyl)methylideneamino]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
SMILESCc1cccc(CSc2nnc(N/N=C/c3ccc(Br)cc3)n2N)c1
InChIInChI=1S/C17H17BrN6S/c1-12-3-2-4-14(9-12)11-25-17-23-22-16(24(17)19)21-20-10-13-5-7-15(18)8-6-13/h2-10H,11,19H2,1H3,(H,21,22)/b20-10+
InChIKeyQWSREFRUIRCKPY-KEBDBYFISA-N
MW417.34 g/mol
LogP3.80
Rot. Bonds6

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

3-N-[(E)-(4-bromophenyl)methylideneamino]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine (PubChem CID 17074606) has the molecular formula C17H17BrN6S and a molecular weight of 417.34 g/mol. Its IUPAC name is 3-N-[(E)-(4-bromophenyl)methylideneamino]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine.

Molecular Properties

Compound Name3-N-[(E)-(4-bromophenyl)methylideneamino]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
PubChem CID17074606
Molecular FormulaC17H17BrN6S
Molecular Weight417.34 g/mol
Exact Mass416.04
IUPAC Name3-N-[(E)-(4-bromophenyl)methylideneamino]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
SMILESCc1cccc(CSc2nnc(N/N=C/c3ccc(Br)cc3)n2N)c1
InChIInChI=1S/C17H17BrN6S/c1-12-3-2-4-14(9-12)11-25-17-23-22-16(24(17)19)21-20-10-13-5-7-15(18)8-6-13/h2-10H,11,19H2,1H3,(H,21,22)/b20-10+
InChIKeyQWSREFRUIRCKPY-KEBDBYFISA-N
XLogP3.80
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 53.80
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-hydrazinyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 17344814
5-benzylsulfanyl-3-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 17048642
2-[[4-amino-5-[(2E)-2-benzylidenehydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 17048068
3-N-(cyclohexylideneamino)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
CID 17077212
5-[(3-methylphenyl)methylsulfanyl]-3-N-[(E)-1-pyridin-4-ylethylideneamino]-1,2,4-triazole-3,4-diamine
CID 17076580
2-[[4-amino-5-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17049943
2-[[4-amino-5-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17049706
3-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
CID 28922634
2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 17048341
2-[[4-amino-5-[(2E)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 17075997
2-[[4-amino-5-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
CID 17048641
2-[[4-amino-5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17074634

Frequently Asked Questions

What is the IUPAC name of 3-N-[(E)-(4-bromophenyl)methylideneamino]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine?
The IUPAC name of 3-N-[(E)-(4-bromophenyl)methylideneamino]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine (CID 17074606) is 3-N-[(E)-(4-bromophenyl)methylideneamino]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine.
What is the SMILES notation for 3-N-[(E)-(4-bromophenyl)methylideneamino]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine?
The canonical SMILES for 3-N-[(E)-(4-bromophenyl)methylideneamino]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine is Cc1cccc(CSc2nnc(N/N=C/c3ccc(Br)cc3)n2N)c1.
What is the InChIKey of 3-N-[(E)-(4-bromophenyl)methylideneamino]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine?
The InChIKey is QWSREFRUIRCKPY-KEBDBYFISA-N. The full InChI is InChI=1S/C17H17BrN6S/c1-12-3-2-4-14(9-12)11-25-17-23-22-16(24(17)19)21-20-10-13-5-7-15(18)8-6-13/h2-10H,11,19H2,1H3,(H,21,22)/b20-10+.
What are the key properties of 3-N-[(E)-(4-bromophenyl)methylideneamino]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine?
3-N-[(E)-(4-bromophenyl)methylideneamino]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine has a molecular weight of 417.34 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(E)-(4-bromophenyl)methylideneamino]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine is sourced from PubChem (CID 17074606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).