3-N-[(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride

C17H17Cl3N6O — CID 56642923

IUPAC3-N-[(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
SMILESCc1nnc(N/N=C/c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)n1N.Cl
InChIInChI=1S/C17H16Cl2N6O.ClH/c1-11-22-24-17(25(11)20)23-21-9-12-3-2-4-14(7-12)26-10-13-5-6-15(18)16(19)8-13;/h2-9H,10,20H2,1H3,(H,23,24);1H/b21-9+;
InChIKeyZHOWYGHZCHBCEC-CSFJJMQLSA-N
MW427.72 g/mol
LogP4.05
Rot. Bonds6

About 3-N-[(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride

3-N-[(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride (PubChem CID 56642923) has the molecular formula C17H17Cl3N6O and a molecular weight of 427.72 g/mol. Its IUPAC name is 3-N-[(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride.

Molecular Properties

Compound Name3-N-[(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
PubChem CID56642923
Molecular FormulaC17H17Cl3N6O
Molecular Weight427.72 g/mol
Exact Mass426.05
IUPAC Name3-N-[(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
SMILESCc1nnc(N/N=C/c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)n1N.Cl
InChIInChI=1S/C17H16Cl2N6O.ClH/c1-11-22-24-17(25(11)20)23-21-9-12-3-2-4-14(7-12)26-10-13-5-6-15(18)16(19)8-13;/h2-9H,10,20H2,1H3,(H,23,24);1H/b21-9+;
InChIKeyZHOWYGHZCHBCEC-CSFJJMQLSA-N
XLogP4.05
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.72
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride?
The IUPAC name of 3-N-[(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride (CID 56642923) is 3-N-[(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride.
What is the SMILES notation for 3-N-[(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride?
The canonical SMILES for 3-N-[(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride is Cc1nnc(N/N=C/c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)n1N.Cl.
What is the InChIKey of 3-N-[(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride?
The InChIKey is ZHOWYGHZCHBCEC-CSFJJMQLSA-N. The full InChI is InChI=1S/C17H16Cl2N6O.ClH/c1-11-22-24-17(25(11)20)23-21-9-12-3-2-4-14(7-12)26-10-13-5-6-15(18)16(19)8-13;/h2-9H,10,20H2,1H3,(H,23,24);1H/b21-9+;.
What are the key properties of 3-N-[(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride?
3-N-[(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride has a molecular weight of 427.72 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride is sourced from PubChem (CID 56642923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).