3-N-[(3,4-dimethoxyphenyl)methylideneamino]-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine

C12H17N6O2+ — CID 135514971

IUPAC3-N-[(3,4-dimethoxyphenyl)methylideneamino]-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine
SMILESCOc1ccc(C=NNc2n[nH]c(C)[n+]2N)cc1OC
InChIInChI=1S/C12H16N6O2/c1-8-15-17-12(18(8)13)16-14-7-9-4-5-10(19-2)11(6-9)20-3/h4-7H,13H2,1-3H3,(H,16,17)/p+1
InChIKeyCEGOAIAVPHWYFD-UHFFFAOYSA-O
MW277.31 g/mol
LogP0.18
Rot. Bonds5

About 3-N-[(3,4-dimethoxyphenyl)methylideneamino]-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine

3-N-[(3,4-dimethoxyphenyl)methylideneamino]-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine (PubChem CID 135514971) has the molecular formula C12H17N6O2+ and a molecular weight of 277.31 g/mol. Its IUPAC name is 3-N-[(3,4-dimethoxyphenyl)methylideneamino]-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine.

Molecular Properties

Compound Name3-N-[(3,4-dimethoxyphenyl)methylideneamino]-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine
PubChem CID135514971
Molecular FormulaC12H17N6O2+
Molecular Weight277.31 g/mol
Exact Mass277.14
IUPAC Name3-N-[(3,4-dimethoxyphenyl)methylideneamino]-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine
SMILESCOc1ccc(C=NNc2n[nH]c(C)[n+]2N)cc1OC
InChIInChI=1S/C12H16N6O2/c1-8-15-17-12(18(8)13)16-14-7-9-4-5-10(19-2)11(6-9)20-3/h4-7H,13H2,1-3H3,(H,16,17)/p+1
InChIKeyCEGOAIAVPHWYFD-UHFFFAOYSA-O
XLogP0.18
TPSA101.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 50.18
H-Bond Donors ≤ 53
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-dimethoxyphenyl)methylideneamino]-2H-tetrazol-5-amine
CID 2829078
5-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 2857124
4-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenol
CID 4296551
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4,6-diphenylpyrimidin-2-amine
CID 5338271
[(Z)-(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5354158
[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6474566
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-nitroaniline
CID 6131990
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 40599117
N-[(E)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2H-tetrazol-5-amine
CID 19617455
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5,6-dimethyl-2-phenylpyrimidin-4-amine
CID 5332826
1-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 3960208
3-N-[(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
CID 577046

Frequently Asked Questions

What is the IUPAC name of 3-N-[(3,4-dimethoxyphenyl)methylideneamino]-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine?
The IUPAC name of 3-N-[(3,4-dimethoxyphenyl)methylideneamino]-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine (CID 135514971) is 3-N-[(3,4-dimethoxyphenyl)methylideneamino]-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine.
What is the SMILES notation for 3-N-[(3,4-dimethoxyphenyl)methylideneamino]-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine?
The canonical SMILES for 3-N-[(3,4-dimethoxyphenyl)methylideneamino]-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine is COc1ccc(C=NNc2n[nH]c(C)[n+]2N)cc1OC.
What is the InChIKey of 3-N-[(3,4-dimethoxyphenyl)methylideneamino]-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine?
The InChIKey is CEGOAIAVPHWYFD-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16N6O2/c1-8-15-17-12(18(8)13)16-14-7-9-4-5-10(19-2)11(6-9)20-3/h4-7H,13H2,1-3H3,(H,16,17)/p+1.
What are the key properties of 3-N-[(3,4-dimethoxyphenyl)methylideneamino]-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine?
3-N-[(3,4-dimethoxyphenyl)methylideneamino]-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine has a molecular weight of 277.31 g/mol, XLogP of 0.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(3,4-dimethoxyphenyl)methylideneamino]-5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine is sourced from PubChem (CID 135514971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).