3-N-[(E)-(2-iodophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine

C9H9IN6 — CID 73253730

IUPAC3-N-[(E)-(2-iodophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
SMILESNn1cnnc1N/N=C/c1ccccc1I
InChIInChI=1S/C9H9IN6/c10-8-4-2-1-3-7(8)5-12-14-9-15-13-6-16(9)11/h1-6H,11H2,(H,14,15)/b12-5+
InChIKeyINQMMILERZPKKI-LFYBBSHMSA-N
MW328.12 g/mol
LogP1.04
Rot. Bonds3

About 3-N-[(E)-(2-iodophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine

3-N-[(E)-(2-iodophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine (PubChem CID 73253730) has the molecular formula C9H9IN6 and a molecular weight of 328.12 g/mol. Its IUPAC name is 3-N-[(E)-(2-iodophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine.

Molecular Properties

Compound Name3-N-[(E)-(2-iodophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
PubChem CID73253730
Molecular FormulaC9H9IN6
Molecular Weight328.12 g/mol
Exact Mass327.99
IUPAC Name3-N-[(E)-(2-iodophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
SMILESNn1cnnc1N/N=C/c1ccccc1I
InChIInChI=1S/C9H9IN6/c10-8-4-2-1-3-7(8)5-12-14-9-15-13-6-16(9)11/h1-6H,11H2,(H,14,15)/b12-5+
InChIKeyINQMMILERZPKKI-LFYBBSHMSA-N
XLogP1.04
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.12
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-N-[(2-methylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 70617041
3-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 6070487
3-N-[(E)-furan-2-ylmethylideneamino]-1,2,4-triazole-3,4-diamine
CID 18529428
3-N-[(2,4-dichlorophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
CID 24762015
3-N-(cinnamylideneamino)-1,2,4-triazole-3,4-diamine
CID 4289184
3-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 124548073
3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 3818315
3-N-[(E)-(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride
CID 45042745
3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
CID 73449299
3-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride
CID 137153076
2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-chlorophenol
CID 135501463
2-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-chlorophenol
CID 136767839

Frequently Asked Questions

What is the IUPAC name of 3-N-[(E)-(2-iodophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
The IUPAC name of 3-N-[(E)-(2-iodophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine (CID 73253730) is 3-N-[(E)-(2-iodophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine.
What is the SMILES notation for 3-N-[(E)-(2-iodophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
The canonical SMILES for 3-N-[(E)-(2-iodophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine is Nn1cnnc1N/N=C/c1ccccc1I.
What is the InChIKey of 3-N-[(E)-(2-iodophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
The InChIKey is INQMMILERZPKKI-LFYBBSHMSA-N. The full InChI is InChI=1S/C9H9IN6/c10-8-4-2-1-3-7(8)5-12-14-9-15-13-6-16(9)11/h1-6H,11H2,(H,14,15)/b12-5+.
What are the key properties of 3-N-[(E)-(2-iodophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
3-N-[(E)-(2-iodophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine has a molecular weight of 328.12 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(E)-(2-iodophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine is sourced from PubChem (CID 73253730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).