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

C18H19BrN6OS — CID 17076263

IUPAC3-N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
SMILESCOc1ccc(CSc2nnc(N/N=C(\C)c3ccc(Br)cc3)n2N)cc1
InChIInChI=1S/C18H19BrN6OS/c1-12(14-5-7-15(19)8-6-14)21-22-17-23-24-18(25(17)20)27-11-13-3-9-16(26-2)10-4-13/h3-10H,11,20H2,1-2H3,(H,22,23)/b21-12+
InChIKeyHELDLPQGASIZLJ-CIAFOILYSA-N
MW447.36 g/mol
LogP3.89
Rot. Bonds7

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

3-N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine (PubChem CID 17076263) has the molecular formula C18H19BrN6OS and a molecular weight of 447.36 g/mol. Its IUPAC name is 3-N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine.

Molecular Properties

Compound Name3-N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
PubChem CID17076263
Molecular FormulaC18H19BrN6OS
Molecular Weight447.36 g/mol
Exact Mass446.05
IUPAC Name3-N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
SMILESCOc1ccc(CSc2nnc(N/N=C(\C)c3ccc(Br)cc3)n2N)cc1
InChIInChI=1S/C18H19BrN6OS/c1-12(14-5-7-15(19)8-6-14)21-22-17-23-24-18(25(17)20)27-11-13-3-9-16(26-2)10-4-13/h3-10H,11,20H2,1-2H3,(H,22,23)/b21-12+
InChIKeyHELDLPQGASIZLJ-CIAFOILYSA-N
XLogP3.89
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
CID 28922634
5-benzylsulfanyl-3-N-[(Z)-1-phenylethylideneamino]-1,2,4-triazole-3,4-diamine
CID 28693681
3-N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
CID 17076265
2-[[4-amino-5-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
CID 17077422
2-[[4-amino-5-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17077477
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
2-[[4-amino-5-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 17077474
2-[[4-amino-5-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide
CID 17076238
3-N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
CID 17075082
2-[[4-amino-5-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 17077421
2-[[4-amino-5-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 17077453
5-[(3-methylphenyl)methylsulfanyl]-3-N-[(E)-1-pyridin-4-ylethylideneamino]-1,2,4-triazole-3,4-diamine
CID 17076580

Frequently Asked Questions

What is the IUPAC name of 3-N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine?
The IUPAC name of 3-N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine (CID 17076263) is 3-N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine.
What is the SMILES notation for 3-N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine?
The canonical SMILES for 3-N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine is COc1ccc(CSc2nnc(N/N=C(\C)c3ccc(Br)cc3)n2N)cc1.
What is the InChIKey of 3-N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine?
The InChIKey is HELDLPQGASIZLJ-CIAFOILYSA-N. The full InChI is InChI=1S/C18H19BrN6OS/c1-12(14-5-7-15(19)8-6-14)21-22-17-23-24-18(25(17)20)27-11-13-3-9-16(26-2)10-4-13/h3-10H,11,20H2,1-2H3,(H,22,23)/b21-12+.
What are the key properties of 3-N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine?
3-N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine has a molecular weight of 447.36 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine is sourced from PubChem (CID 17076263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).