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

C17H19Cl2N7O — CID 44627749

IUPAC4-[1-(3-carbamimidoylphenyl)triazol-4-yl]-3-methoxybenzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1cccc(-n2cc(-c3ccc(/C(N)=N/[H])cc3OC)nn2)c1
InChIInChI=1S/C17H17N7O.2ClH/c1-25-15-8-11(17(20)21)5-6-13(15)14-9-24(23-22-14)12-4-2-3-10(7-12)16(18)19;;/h2-9H,1H3,(H3,18,19)(H3,20,21);2*1H
InChIKeyVHQOWUBNEWSFAT-UHFFFAOYSA-N
MW408.29 g/mol
LogP2.35
Rot. Bonds5

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

4-[1-(3-carbamimidoylphenyl)triazol-4-yl]-3-methoxybenzenecarboximidamide;dihydrochloride (PubChem CID 44627749) has the molecular formula C17H19Cl2N7O and a molecular weight of 408.29 g/mol. Its IUPAC name is 4-[1-(3-carbamimidoylphenyl)triazol-4-yl]-3-methoxybenzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound Name4-[1-(3-carbamimidoylphenyl)triazol-4-yl]-3-methoxybenzenecarboximidamide;dihydrochloride
PubChem CID44627749
Molecular FormulaC17H19Cl2N7O
Molecular Weight408.29 g/mol
Exact Mass407.10
IUPAC Name4-[1-(3-carbamimidoylphenyl)triazol-4-yl]-3-methoxybenzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1cccc(-n2cc(-c3ccc(/C(N)=N/[H])cc3OC)nn2)c1
InChIInChI=1S/C17H17N7O.2ClH/c1-25-15-8-11(17(20)21)5-6-13(15)14-9-24(23-22-14)12-4-2-3-10(7-12)16(18)19;;/h2-9H,1H3,(H3,18,19)(H3,20,21);2*1H
InChIKeyVHQOWUBNEWSFAT-UHFFFAOYSA-N
XLogP2.35
TPSA139.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 52.35
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 4-[1-(3-carbamimidoylphenyl)triazol-4-yl]-3-methoxybenzenecarboximidamide;dihydrochloride?
The IUPAC name of 4-[1-(3-carbamimidoylphenyl)triazol-4-yl]-3-methoxybenzenecarboximidamide;dihydrochloride (CID 44627749) is 4-[1-(3-carbamimidoylphenyl)triazol-4-yl]-3-methoxybenzenecarboximidamide;dihydrochloride.
What is the SMILES notation for 4-[1-(3-carbamimidoylphenyl)triazol-4-yl]-3-methoxybenzenecarboximidamide;dihydrochloride?
The canonical SMILES for 4-[1-(3-carbamimidoylphenyl)triazol-4-yl]-3-methoxybenzenecarboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1cccc(-n2cc(-c3ccc(/C(N)=N/[H])cc3OC)nn2)c1.
What is the InChIKey of 4-[1-(3-carbamimidoylphenyl)triazol-4-yl]-3-methoxybenzenecarboximidamide;dihydrochloride?
The InChIKey is VHQOWUBNEWSFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O.2ClH/c1-25-15-8-11(17(20)21)5-6-13(15)14-9-24(23-22-14)12-4-2-3-10(7-12)16(18)19;;/h2-9H,1H3,(H3,18,19)(H3,20,21);2*1H.
What are the key properties of 4-[1-(3-carbamimidoylphenyl)triazol-4-yl]-3-methoxybenzenecarboximidamide;dihydrochloride?
4-[1-(3-carbamimidoylphenyl)triazol-4-yl]-3-methoxybenzenecarboximidamide;dihydrochloride has a molecular weight of 408.29 g/mol, XLogP of 2.35, 5 rotatable bonds, 4 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-methoxybenzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 44627749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).