3-N-[(E)-(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride

C17H20Cl2N6O2 — CID 45042745

IUPAC3-N-[(E)-(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride
SMILESCOc1cccc(/C=N/Nc2nncn2N)c1OCc1ccccc1.Cl.Cl
InChIInChI=1S/C17H18N6O2.2ClH/c1-24-15-9-5-8-14(10-19-21-17-22-20-12-23(17)18)16(15)25-11-13-6-3-2-4-7-13;;/h2-10,12H,11,18H2,1H3,(H,21,22);2*1H/b19-10+;;
InChIKeyWWOIHVNJYGUMBZ-DLFBYYCRSA-N
MW411.29 g/mol
LogP2.87
Rot. Bonds7

About 3-N-[(E)-(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride

3-N-[(E)-(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride (PubChem CID 45042745) has the molecular formula C17H20Cl2N6O2 and a molecular weight of 411.29 g/mol. Its IUPAC name is 3-N-[(E)-(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride.

Molecular Properties

Compound Name3-N-[(E)-(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride
PubChem CID45042745
Molecular FormulaC17H20Cl2N6O2
Molecular Weight411.29 g/mol
Exact Mass410.10
IUPAC Name3-N-[(E)-(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride
SMILESCOc1cccc(/C=N/Nc2nncn2N)c1OCc1ccccc1.Cl.Cl
InChIInChI=1S/C17H18N6O2.2ClH/c1-24-15-9-5-8-14(10-19-21-17-22-20-12-23(17)18)16(15)25-11-13-6-3-2-4-7-13;;/h2-10,12H,11,18H2,1H3,(H,21,22);2*1H/b19-10+;;
InChIKeyWWOIHVNJYGUMBZ-DLFBYYCRSA-N
XLogP2.87
TPSA99.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.29
LogP ≤ 52.87
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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Related Compounds

N-[(E)-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]aniline
CID 110340211
2-amino-N-[(E)-(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 110339182
5-[(2E)-2-[(3-methoxy-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110510008
1-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea
CID 4607886
5-[2-[(3-methoxy-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 71967176
3-N-[(E)-(2-iodophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 73253730
4-amino-N-[(Z)-(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 110514932
5-chloro-4-[(2Z)-2-[(3-methoxy-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one
CID 110509757
1-ethyl-3-[(E)-(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7710641
N-[[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]pyridin-2-amine
CID 110842527
N-[(E)-[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]aniline
CID 126087402
1-tert-butyl-3-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 2798118

Frequently Asked Questions

What is the IUPAC name of 3-N-[(E)-(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride?
The IUPAC name of 3-N-[(E)-(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride (CID 45042745) is 3-N-[(E)-(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride.
What is the SMILES notation for 3-N-[(E)-(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride?
The canonical SMILES for 3-N-[(E)-(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride is COc1cccc(/C=N/Nc2nncn2N)c1OCc1ccccc1.Cl.Cl.
What is the InChIKey of 3-N-[(E)-(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride?
The InChIKey is WWOIHVNJYGUMBZ-DLFBYYCRSA-N. The full InChI is InChI=1S/C17H18N6O2.2ClH/c1-24-15-9-5-8-14(10-19-21-17-22-20-12-23(17)18)16(15)25-11-13-6-3-2-4-7-13;;/h2-10,12H,11,18H2,1H3,(H,21,22);2*1H/b19-10+;;.
What are the key properties of 3-N-[(E)-(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride?
3-N-[(E)-(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride has a molecular weight of 411.29 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(E)-(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride is sourced from PubChem (CID 45042745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).