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

C9H9Cl3N6 — CID 24762015

IUPAC3-N-[(2,4-dichlorophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
SMILESCl.Nn1cnnc1NN=Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C9H8Cl2N6.ClH/c10-7-2-1-6(8(11)3-7)4-13-15-9-16-14-5-17(9)12;/h1-5H,12H2,(H,15,16);1H
InChIKeyJQBCNIPKYZYSGP-UHFFFAOYSA-N
MW307.57 g/mol
LogP2.17
Rot. Bonds3

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

3-N-[(2,4-dichlorophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride (PubChem CID 24762015) has the molecular formula C9H9Cl3N6 and a molecular weight of 307.57 g/mol. Its IUPAC name is 3-N-[(2,4-dichlorophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride.

Molecular Properties

Compound Name3-N-[(2,4-dichlorophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
PubChem CID24762015
Molecular FormulaC9H9Cl3N6
Molecular Weight307.57 g/mol
Exact Mass306.00
IUPAC Name3-N-[(2,4-dichlorophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
SMILESCl.Nn1cnnc1NN=Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C9H8Cl2N6.ClH/c10-7-2-1-6(8(11)3-7)4-13-15-9-16-14-5-17(9)12;/h1-5H,12H2,(H,15,16);1H
InChIKeyJQBCNIPKYZYSGP-UHFFFAOYSA-N
XLogP2.17
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.57
LogP ≤ 52.17
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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Related Compounds

3-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 124548073
3-N-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine
CID 6142995
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
3-N-[(E)-(2-iodophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 73253730
3-N-[(2-methylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 70617041
3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
CID 73449299
3-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
CID 17049522
2-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-(diethylamino)phenol
CID 3318955
3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 3818315
N-[(2,4-dichlorophenyl)methylideneamino]-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
CID 3745187
1,2-bis[(2,4-dichlorophenyl)methylideneamino]guanidine;hydrochloride
CID 140813801

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2,4-dichlorophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride?
The IUPAC name of 3-N-[(2,4-dichlorophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride (CID 24762015) is 3-N-[(2,4-dichlorophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride.
What is the SMILES notation for 3-N-[(2,4-dichlorophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride?
The canonical SMILES for 3-N-[(2,4-dichlorophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride is Cl.Nn1cnnc1NN=Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-N-[(2,4-dichlorophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride?
The InChIKey is JQBCNIPKYZYSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2N6.ClH/c10-7-2-1-6(8(11)3-7)4-13-15-9-16-14-5-17(9)12;/h1-5H,12H2,(H,15,16);1H.
What are the key properties of 3-N-[(2,4-dichlorophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride?
3-N-[(2,4-dichlorophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride has a molecular weight of 307.57 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2,4-dichlorophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride is sourced from PubChem (CID 24762015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).