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

C16H15N7 — CID 44627322

IUPAC3-[1-(4-carbamimidoylphenyl)triazol-4-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-n2cc(-c3cccc(/C(N)=N/[H])c3)nn2)cc1
InChIInChI=1S/C16H15N7/c17-15(18)10-4-6-13(7-5-10)23-9-14(21-22-23)11-2-1-3-12(8-11)16(19)20/h1-9H,(H3,17,18)(H3,19,20)
InChIKeyBHJXGTDHZCFFTQ-UHFFFAOYSA-N
MW305.35 g/mol
LogP1.50
Rot. Bonds4

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

3-[1-(4-carbamimidoylphenyl)triazol-4-yl]benzenecarboximidamide (PubChem CID 44627322) has the molecular formula C16H15N7 and a molecular weight of 305.35 g/mol. Its IUPAC name is 3-[1-(4-carbamimidoylphenyl)triazol-4-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[1-(4-carbamimidoylphenyl)triazol-4-yl]benzenecarboximidamide
PubChem CID44627322
Molecular FormulaC16H15N7
Molecular Weight305.35 g/mol
Exact Mass305.14
IUPAC Name3-[1-(4-carbamimidoylphenyl)triazol-4-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-n2cc(-c3cccc(/C(N)=N/[H])c3)nn2)cc1
InChIInChI=1S/C16H15N7/c17-15(18)10-4-6-13(7-5-10)23-9-14(21-22-23)11-2-1-3-12(8-11)16(19)20/h1-9H,(H3,17,18)(H3,19,20)
InChIKeyBHJXGTDHZCFFTQ-UHFFFAOYSA-N
XLogP1.50
TPSA130.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 51.50
H-Bond Donors ≤ 54
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 3-[1-(4-carbamimidoylphenyl)triazol-4-yl]benzenecarboximidamide?
The IUPAC name of 3-[1-(4-carbamimidoylphenyl)triazol-4-yl]benzenecarboximidamide (CID 44627322) is 3-[1-(4-carbamimidoylphenyl)triazol-4-yl]benzenecarboximidamide.
What is the SMILES notation for 3-[1-(4-carbamimidoylphenyl)triazol-4-yl]benzenecarboximidamide?
The canonical SMILES for 3-[1-(4-carbamimidoylphenyl)triazol-4-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(-n2cc(-c3cccc(/C(N)=N/[H])c3)nn2)cc1.
What is the InChIKey of 3-[1-(4-carbamimidoylphenyl)triazol-4-yl]benzenecarboximidamide?
The InChIKey is BHJXGTDHZCFFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7/c17-15(18)10-4-6-13(7-5-10)23-9-14(21-22-23)11-2-1-3-12(8-11)16(19)20/h1-9H,(H3,17,18)(H3,19,20).
What are the key properties of 3-[1-(4-carbamimidoylphenyl)triazol-4-yl]benzenecarboximidamide?
3-[1-(4-carbamimidoylphenyl)triazol-4-yl]benzenecarboximidamide has a molecular weight of 305.35 g/mol, XLogP of 1.50, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-carbamimidoylphenyl)triazol-4-yl]benzenecarboximidamide is sourced from PubChem (CID 44627322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).