3-[1-(4-carbamimidoylphenyl)triazol-4-yl]-4-methoxybenzenecarboximidamide

C17H17N7O — CID 44627437

IUPAC3-[1-(4-carbamimidoylphenyl)triazol-4-yl]-4-methoxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-n2cc(-c3cc(/C(N)=N/[H])ccc3OC)nn2)cc1
InChIInChI=1S/C17H17N7O/c1-25-15-7-4-11(17(20)21)8-13(15)14-9-24(23-22-14)12-5-2-10(3-6-12)16(18)19/h2-9H,1H3,(H3,18,19)(H3,20,21)
InChIKeyCOPJJLIBBWNVEG-UHFFFAOYSA-N
MW335.37 g/mol
LogP1.51
Rot. Bonds5

About 3-[1-(4-carbamimidoylphenyl)triazol-4-yl]-4-methoxybenzenecarboximidamide

3-[1-(4-carbamimidoylphenyl)triazol-4-yl]-4-methoxybenzenecarboximidamide (PubChem CID 44627437) has the molecular formula C17H17N7O and a molecular weight of 335.37 g/mol. Its IUPAC name is 3-[1-(4-carbamimidoylphenyl)triazol-4-yl]-4-methoxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[1-(4-carbamimidoylphenyl)triazol-4-yl]-4-methoxybenzenecarboximidamide
PubChem CID44627437
Molecular FormulaC17H17N7O
Molecular Weight335.37 g/mol
Exact Mass335.15
IUPAC Name3-[1-(4-carbamimidoylphenyl)triazol-4-yl]-4-methoxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-n2cc(-c3cc(/C(N)=N/[H])ccc3OC)nn2)cc1
InChIInChI=1S/C17H17N7O/c1-25-15-7-4-11(17(20)21)8-13(15)14-9-24(23-22-14)12-5-2-10(3-6-12)16(18)19/h2-9H,1H3,(H3,18,19)(H3,20,21)
InChIKeyCOPJJLIBBWNVEG-UHFFFAOYSA-N
XLogP1.51
TPSA139.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 3-[1-(4-carbamimidoylphenyl)triazol-4-yl]-4-methoxybenzenecarboximidamide?
The IUPAC name of 3-[1-(4-carbamimidoylphenyl)triazol-4-yl]-4-methoxybenzenecarboximidamide (CID 44627437) is 3-[1-(4-carbamimidoylphenyl)triazol-4-yl]-4-methoxybenzenecarboximidamide.
What is the SMILES notation for 3-[1-(4-carbamimidoylphenyl)triazol-4-yl]-4-methoxybenzenecarboximidamide?
The canonical SMILES for 3-[1-(4-carbamimidoylphenyl)triazol-4-yl]-4-methoxybenzenecarboximidamide is [H]/N=C(\N)c1ccc(-n2cc(-c3cc(/C(N)=N/[H])ccc3OC)nn2)cc1.
What is the InChIKey of 3-[1-(4-carbamimidoylphenyl)triazol-4-yl]-4-methoxybenzenecarboximidamide?
The InChIKey is COPJJLIBBWNVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O/c1-25-15-7-4-11(17(20)21)8-13(15)14-9-24(23-22-14)12-5-2-10(3-6-12)16(18)19/h2-9H,1H3,(H3,18,19)(H3,20,21).
What are the key properties of 3-[1-(4-carbamimidoylphenyl)triazol-4-yl]-4-methoxybenzenecarboximidamide?
3-[1-(4-carbamimidoylphenyl)triazol-4-yl]-4-methoxybenzenecarboximidamide has a molecular weight of 335.37 g/mol, XLogP of 1.51, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-carbamimidoylphenyl)triazol-4-yl]-4-methoxybenzenecarboximidamide is sourced from PubChem (CID 44627437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).