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

C18H20Cl2N6O2 — CID 56642934

IUPAC3-N-[(E)-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
SMILESCOc1cccc(/C=N/Nc2nnc(C)n2N)c1OCc1ccccc1Cl.Cl
InChIInChI=1S/C18H19ClN6O2.ClH/c1-12-22-24-18(25(12)20)23-21-10-13-7-5-9-16(26-2)17(13)27-11-14-6-3-4-8-15(14)19;/h3-10H,11,20H2,1-2H3,(H,23,24);1H/b21-10+;
InChIKeyNYEYTZMPTALLEP-FYEZMLSJSA-N
MW423.30 g/mol
LogP3.41
Rot. Bonds7

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

3-N-[(E)-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride (PubChem CID 56642934) has the molecular formula C18H20Cl2N6O2 and a molecular weight of 423.30 g/mol. Its IUPAC name is 3-N-[(E)-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride.

Molecular Properties

Compound Name3-N-[(E)-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
PubChem CID56642934
Molecular FormulaC18H20Cl2N6O2
Molecular Weight423.30 g/mol
Exact Mass422.10
IUPAC Name3-N-[(E)-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
SMILESCOc1cccc(/C=N/Nc2nnc(C)n2N)c1OCc1ccccc1Cl.Cl
InChIInChI=1S/C18H19ClN6O2.ClH/c1-12-22-24-18(25(12)20)23-21-10-13-7-5-9-16(26-2)17(13)27-11-14-6-3-4-8-15(14)19;/h3-10H,11,20H2,1-2H3,(H,23,24);1H/b21-10+;
InChIKeyNYEYTZMPTALLEP-FYEZMLSJSA-N
XLogP3.41
TPSA99.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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)-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride?
The IUPAC name of 3-N-[(E)-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride (CID 56642934) is 3-N-[(E)-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride.
What is the SMILES notation for 3-N-[(E)-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride?
The canonical SMILES for 3-N-[(E)-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride is COc1cccc(/C=N/Nc2nnc(C)n2N)c1OCc1ccccc1Cl.Cl.
What is the InChIKey of 3-N-[(E)-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride?
The InChIKey is NYEYTZMPTALLEP-FYEZMLSJSA-N. The full InChI is InChI=1S/C18H19ClN6O2.ClH/c1-12-22-24-18(25(12)20)23-21-10-13-7-5-9-16(26-2)17(13)27-11-14-6-3-4-8-15(14)19;/h3-10H,11,20H2,1-2H3,(H,23,24);1H/b21-10+;.
What are the key properties of 3-N-[(E)-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride?
3-N-[(E)-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride has a molecular weight of 423.30 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(E)-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride is sourced from PubChem (CID 56642934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).