4-[1-(3-carbamimidoylphenyl)triazol-4-yl]-3-hydroxybenzenecarboximidamide;dihydrochloride

C16H17Cl2N7O — CID 44627861

IUPAC4-[1-(3-carbamimidoylphenyl)triazol-4-yl]-3-hydroxybenzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1cccc(-n2cc(-c3ccc(/C(N)=N/[H])cc3O)nn2)c1
InChIInChI=1S/C16H15N7O.2ClH/c17-15(18)9-2-1-3-11(6-9)23-8-13(21-22-23)12-5-4-10(16(19)20)7-14(12)24;;/h1-8,24H,(H3,17,18)(H3,19,20);2*1H
InChIKeyARUHXQVXLVWNHR-UHFFFAOYSA-N
MW394.27 g/mol
LogP2.05
Rot. Bonds4

About 4-[1-(3-carbamimidoylphenyl)triazol-4-yl]-3-hydroxybenzenecarboximidamide;dihydrochloride

4-[1-(3-carbamimidoylphenyl)triazol-4-yl]-3-hydroxybenzenecarboximidamide;dihydrochloride (PubChem CID 44627861) has the molecular formula C16H17Cl2N7O and a molecular weight of 394.27 g/mol. Its IUPAC name is 4-[1-(3-carbamimidoylphenyl)triazol-4-yl]-3-hydroxybenzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound Name4-[1-(3-carbamimidoylphenyl)triazol-4-yl]-3-hydroxybenzenecarboximidamide;dihydrochloride
PubChem CID44627861
Molecular FormulaC16H17Cl2N7O
Molecular Weight394.27 g/mol
Exact Mass393.09
IUPAC Name4-[1-(3-carbamimidoylphenyl)triazol-4-yl]-3-hydroxybenzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1cccc(-n2cc(-c3ccc(/C(N)=N/[H])cc3O)nn2)c1
InChIInChI=1S/C16H15N7O.2ClH/c17-15(18)9-2-1-3-11(6-9)23-8-13(21-22-23)12-5-4-10(16(19)20)7-14(12)24;;/h1-8,24H,(H3,17,18)(H3,19,20);2*1H
InChIKeyARUHXQVXLVWNHR-UHFFFAOYSA-N
XLogP2.05
TPSA150.68 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 52.05
H-Bond Donors ≤ 55
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 4-[1-(3-carbamimidoylphenyl)triazol-4-yl]-3-hydroxybenzenecarboximidamide;dihydrochloride?
The IUPAC name of 4-[1-(3-carbamimidoylphenyl)triazol-4-yl]-3-hydroxybenzenecarboximidamide;dihydrochloride (CID 44627861) is 4-[1-(3-carbamimidoylphenyl)triazol-4-yl]-3-hydroxybenzenecarboximidamide;dihydrochloride.
What is the SMILES notation for 4-[1-(3-carbamimidoylphenyl)triazol-4-yl]-3-hydroxybenzenecarboximidamide;dihydrochloride?
The canonical SMILES for 4-[1-(3-carbamimidoylphenyl)triazol-4-yl]-3-hydroxybenzenecarboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1cccc(-n2cc(-c3ccc(/C(N)=N/[H])cc3O)nn2)c1.
What is the InChIKey of 4-[1-(3-carbamimidoylphenyl)triazol-4-yl]-3-hydroxybenzenecarboximidamide;dihydrochloride?
The InChIKey is ARUHXQVXLVWNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O.2ClH/c17-15(18)9-2-1-3-11(6-9)23-8-13(21-22-23)12-5-4-10(16(19)20)7-14(12)24;;/h1-8,24H,(H3,17,18)(H3,19,20);2*1H.
What are the key properties of 4-[1-(3-carbamimidoylphenyl)triazol-4-yl]-3-hydroxybenzenecarboximidamide;dihydrochloride?
4-[1-(3-carbamimidoylphenyl)triazol-4-yl]-3-hydroxybenzenecarboximidamide;dihydrochloride has a molecular weight of 394.27 g/mol, XLogP of 2.05, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-carbamimidoylphenyl)triazol-4-yl]-3-hydroxybenzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 44627861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).