4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-methoxybenzenecarboximidamide

C13H17N5O — CID 106791089

IUPAC4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-methoxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cn2nc(C)nc2C)cc1OC
InChIInChI=1S/C13H17N5O/c1-8-16-9(2)18(17-8)7-10-4-5-11(13(14)15)12(6-10)19-3/h4-6H,7H2,1-3H3,(H3,14,15)
InChIKeyWHKGRJRYKQHUOO-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.24
Rot. Bonds4

About 4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-methoxybenzenecarboximidamide

4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-methoxybenzenecarboximidamide (PubChem CID 106791089) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-methoxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-methoxybenzenecarboximidamide
PubChem CID106791089
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-methoxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cn2nc(C)nc2C)cc1OC
InChIInChI=1S/C13H17N5O/c1-8-16-9(2)18(17-8)7-10-4-5-11(13(14)15)12(6-10)19-3/h4-6H,7H2,1-3H3,(H3,14,15)
InChIKeyWHKGRJRYKQHUOO-UHFFFAOYSA-N
XLogP1.24
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 ≤ 51.24
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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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-methoxybenzenecarboximidamide?
The IUPAC name of 4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-methoxybenzenecarboximidamide (CID 106791089) is 4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-methoxybenzenecarboximidamide.
What is the SMILES notation for 4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-methoxybenzenecarboximidamide?
The canonical SMILES for 4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-methoxybenzenecarboximidamide is [H]/N=C(\N)c1ccc(Cn2nc(C)nc2C)cc1OC.
What is the InChIKey of 4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-methoxybenzenecarboximidamide?
The InChIKey is WHKGRJRYKQHUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-8-16-9(2)18(17-8)7-10-4-5-11(13(14)15)12(6-10)19-3/h4-6H,7H2,1-3H3,(H3,14,15).
What are the key properties of 4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-methoxybenzenecarboximidamide?
4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-methoxybenzenecarboximidamide has a molecular weight of 259.31 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-methoxybenzenecarboximidamide is sourced from PubChem (CID 106791089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).