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

C10H12N6 — CID 70617041

IUPAC3-N-[(2-methylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
SMILESCc1ccccc1C=NNc1nncn1N
InChIInChI=1S/C10H12N6/c1-8-4-2-3-5-9(8)6-12-14-10-15-13-7-16(10)11/h2-7H,11H2,1H3,(H,14,15)
InChIKeyDTEXXVVQXWNMBW-UHFFFAOYSA-N
MW216.25 g/mol
LogP0.75
Rot. Bonds3

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

3-N-[(2-methylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine (PubChem CID 70617041) has the molecular formula C10H12N6 and a molecular weight of 216.25 g/mol. Its IUPAC name is 3-N-[(2-methylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine.

Molecular Properties

Compound Name3-N-[(2-methylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
PubChem CID70617041
Molecular FormulaC10H12N6
Molecular Weight216.25 g/mol
Exact Mass216.11
IUPAC Name3-N-[(2-methylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
SMILESCc1ccccc1C=NNc1nncn1N
InChIInChI=1S/C10H12N6/c1-8-4-2-3-5-9(8)6-12-14-10-15-13-7-16(10)11/h2-7H,11H2,1H3,(H,14,15)
InChIKeyDTEXXVVQXWNMBW-UHFFFAOYSA-N
XLogP0.75
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.25
LogP ≤ 50.75
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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Related Compounds

3-N-[(E)-(2-iodophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 73253730
3-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 6070487
3-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride
CID 137153076
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-[(E)-(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride
CID 45042745
4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-methylbenzene-1,3-diol;dihydrochloride
CID 135810468
2-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]phenol
CID 135439758
2-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]phenol
CID 3889042
2-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-(diethylamino)phenol
CID 3318955
2-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]phenol;hydrochloride
CID 136666616
3-N-(cinnamylideneamino)-1,2,4-triazole-3,4-diamine
CID 4289184

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2-methylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
The IUPAC name of 3-N-[(2-methylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine (CID 70617041) is 3-N-[(2-methylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine.
What is the SMILES notation for 3-N-[(2-methylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
The canonical SMILES for 3-N-[(2-methylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine is Cc1ccccc1C=NNc1nncn1N.
What is the InChIKey of 3-N-[(2-methylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
The InChIKey is DTEXXVVQXWNMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6/c1-8-4-2-3-5-9(8)6-12-14-10-15-13-7-16(10)11/h2-7H,11H2,1H3,(H,14,15).
What are the key properties of 3-N-[(2-methylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
3-N-[(2-methylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine has a molecular weight of 216.25 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2-methylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine is sourced from PubChem (CID 70617041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).