3,5-dimethyl-4-[(1-methyltriazol-4-yl)methoxy]benzenecarboximidamide

C13H17N5O — CID 107043385

IUPAC3,5-dimethyl-4-[(1-methyltriazol-4-yl)methoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(C)c(OCc2cn(C)nn2)c(C)c1
InChIInChI=1S/C13H17N5O/c1-8-4-10(13(14)15)5-9(2)12(8)19-7-11-6-18(3)17-16-11/h4-6H,7H2,1-3H3,(H3,14,15)
InChIKeyBMUAZEMDIHMFKW-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.30
Rot. Bonds4

About 3,5-dimethyl-4-[(1-methyltriazol-4-yl)methoxy]benzenecarboximidamide

3,5-dimethyl-4-[(1-methyltriazol-4-yl)methoxy]benzenecarboximidamide (PubChem CID 107043385) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 3,5-dimethyl-4-[(1-methyltriazol-4-yl)methoxy]benzenecarboximidamide.

Molecular Properties

Compound Name3,5-dimethyl-4-[(1-methyltriazol-4-yl)methoxy]benzenecarboximidamide
PubChem CID107043385
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name3,5-dimethyl-4-[(1-methyltriazol-4-yl)methoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(C)c(OCc2cn(C)nn2)c(C)c1
InChIInChI=1S/C13H17N5O/c1-8-4-10(13(14)15)5-9(2)12(8)19-7-11-6-18(3)17-16-11/h4-6H,7H2,1-3H3,(H3,14,15)
InChIKeyBMUAZEMDIHMFKW-UHFFFAOYSA-N
XLogP1.30
TPSA89.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[(4-iodophenyl)methoxy]-3,5-dimethylbenzenecarboximidamide
CID 65476998
3,5-dimethyl-4-[2-(2-methylimidazol-1-yl)ethoxy]benzenecarboximidamide
CID 65471937
3,5-dimethyl-4-(2-pyrazol-1-ylethoxy)benzenecarboximidamide
CID 65470611
4-[(5-chlorothiophen-2-yl)methoxy]-3,5-dimethylbenzenecarboximidamide
CID 65472321
4-[(4-fluoro-2-methylphenyl)methoxy]-3,5-dimethylbenzenecarboximidamide
CID 114346108
[3,5-difluoro-4-[(1-methyltriazol-4-yl)methoxy]phenyl]methanamine
CID 107041529
1-[5-bromo-3-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]propan-2-amine
CID 107051949
3,5-dimethyl-4-(2-methylsulfonylethoxy)benzenecarboximidamide
CID 65471366
3-methyl-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid
CID 107040940
3,5-dimethyl-4-(2-methylpentoxy)benzenecarboximidamide
CID 65471181
(E)-3-[5-bromo-3-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid
CID 107044199
3-[(2,4,6-trimethylphenoxy)methyl]benzenecarboximidamide
CID 61218400

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[(1-methyltriazol-4-yl)methoxy]benzenecarboximidamide?
The IUPAC name of 3,5-dimethyl-4-[(1-methyltriazol-4-yl)methoxy]benzenecarboximidamide (CID 107043385) is 3,5-dimethyl-4-[(1-methyltriazol-4-yl)methoxy]benzenecarboximidamide.
What is the SMILES notation for 3,5-dimethyl-4-[(1-methyltriazol-4-yl)methoxy]benzenecarboximidamide?
The canonical SMILES for 3,5-dimethyl-4-[(1-methyltriazol-4-yl)methoxy]benzenecarboximidamide is [H]/N=C(\N)c1cc(C)c(OCc2cn(C)nn2)c(C)c1.
What is the InChIKey of 3,5-dimethyl-4-[(1-methyltriazol-4-yl)methoxy]benzenecarboximidamide?
The InChIKey is BMUAZEMDIHMFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-8-4-10(13(14)15)5-9(2)12(8)19-7-11-6-18(3)17-16-11/h4-6H,7H2,1-3H3,(H3,14,15).
What are the key properties of 3,5-dimethyl-4-[(1-methyltriazol-4-yl)methoxy]benzenecarboximidamide?
3,5-dimethyl-4-[(1-methyltriazol-4-yl)methoxy]benzenecarboximidamide has a molecular weight of 259.31 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[(1-methyltriazol-4-yl)methoxy]benzenecarboximidamide is sourced from PubChem (CID 107043385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).