3-N-[(E)-(4-methylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride

C10H13ClN6 — CID 56642855

IUPAC3-N-[(E)-(4-methylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
SMILESCc1ccc(/C=N/Nc2nncn2N)cc1.Cl
InChIInChI=1S/C10H12N6.ClH/c1-8-2-4-9(5-3-8)6-12-14-10-15-13-7-16(10)11;/h2-7H,11H2,1H3,(H,14,15);1H/b12-6+;
InChIKeyGSWNZAJSSRYKGD-WXIWBVQFSA-N
MW252.71 g/mol
LogP1.17
Rot. Bonds3

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

3-N-[(E)-(4-methylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride (PubChem CID 56642855) has the molecular formula C10H13ClN6 and a molecular weight of 252.71 g/mol. Its IUPAC name is 3-N-[(E)-(4-methylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride.

Molecular Properties

Compound Name3-N-[(E)-(4-methylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
PubChem CID56642855
Molecular FormulaC10H13ClN6
Molecular Weight252.71 g/mol
Exact Mass252.09
IUPAC Name3-N-[(E)-(4-methylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
SMILESCc1ccc(/C=N/Nc2nncn2N)cc1.Cl
InChIInChI=1S/C10H12N6.ClH/c1-8-2-4-9(5-3-8)6-12-14-10-15-13-7-16(10)11;/h2-7H,11H2,1H3,(H,14,15);1H/b12-6+;
InChIKeyGSWNZAJSSRYKGD-WXIWBVQFSA-N
XLogP1.17
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.71
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3-N-[(E)-(4-methylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride?
The IUPAC name of 3-N-[(E)-(4-methylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride (CID 56642855) is 3-N-[(E)-(4-methylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride.
What is the SMILES notation for 3-N-[(E)-(4-methylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride?
The canonical SMILES for 3-N-[(E)-(4-methylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride is Cc1ccc(/C=N/Nc2nncn2N)cc1.Cl.
What is the InChIKey of 3-N-[(E)-(4-methylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride?
The InChIKey is GSWNZAJSSRYKGD-WXIWBVQFSA-N. The full InChI is InChI=1S/C10H12N6.ClH/c1-8-2-4-9(5-3-8)6-12-14-10-15-13-7-16(10)11;/h2-7H,11H2,1H3,(H,14,15);1H/b12-6+;.
What are the key properties of 3-N-[(E)-(4-methylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride?
3-N-[(E)-(4-methylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride has a molecular weight of 252.71 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(E)-(4-methylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride is sourced from PubChem (CID 56642855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).