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

C16H17Cl2N7 — CID 44627645

IUPAC3-[4-(4-carbamimidoylphenyl)triazol-1-yl]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(-c2cn(-c3cccc(/C(N)=N/[H])c3)nn2)cc1
InChIInChI=1S/C16H15N7.2ClH/c17-15(18)11-6-4-10(5-7-11)14-9-23(22-21-14)13-3-1-2-12(8-13)16(19)20;;/h1-9H,(H3,17,18)(H3,19,20);2*1H
InChIKeyDECRQVZJMMGJKH-UHFFFAOYSA-N
MW378.27 g/mol
LogP2.35
Rot. Bonds4

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

3-[4-(4-carbamimidoylphenyl)triazol-1-yl]benzenecarboximidamide;dihydrochloride (PubChem CID 44627645) has the molecular formula C16H17Cl2N7 and a molecular weight of 378.27 g/mol. Its IUPAC name is 3-[4-(4-carbamimidoylphenyl)triazol-1-yl]benzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound Name3-[4-(4-carbamimidoylphenyl)triazol-1-yl]benzenecarboximidamide;dihydrochloride
PubChem CID44627645
Molecular FormulaC16H17Cl2N7
Molecular Weight378.27 g/mol
Exact Mass377.09
IUPAC Name3-[4-(4-carbamimidoylphenyl)triazol-1-yl]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(-c2cn(-c3cccc(/C(N)=N/[H])c3)nn2)cc1
InChIInChI=1S/C16H15N7.2ClH/c17-15(18)11-6-4-10(5-7-11)14-9-23(22-21-14)13-3-1-2-12(8-13)16(19)20;;/h1-9H,(H3,17,18)(H3,19,20);2*1H
InChIKeyDECRQVZJMMGJKH-UHFFFAOYSA-N
XLogP2.35
TPSA130.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 52.35
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-[4-(4-carbamimidoylphenyl)triazol-1-yl]benzenecarboximidamide;dihydrochloride?
The IUPAC name of 3-[4-(4-carbamimidoylphenyl)triazol-1-yl]benzenecarboximidamide;dihydrochloride (CID 44627645) is 3-[4-(4-carbamimidoylphenyl)triazol-1-yl]benzenecarboximidamide;dihydrochloride.
What is the SMILES notation for 3-[4-(4-carbamimidoylphenyl)triazol-1-yl]benzenecarboximidamide;dihydrochloride?
The canonical SMILES for 3-[4-(4-carbamimidoylphenyl)triazol-1-yl]benzenecarboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(-c2cn(-c3cccc(/C(N)=N/[H])c3)nn2)cc1.
What is the InChIKey of 3-[4-(4-carbamimidoylphenyl)triazol-1-yl]benzenecarboximidamide;dihydrochloride?
The InChIKey is DECRQVZJMMGJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7.2ClH/c17-15(18)11-6-4-10(5-7-11)14-9-23(22-21-14)13-3-1-2-12(8-13)16(19)20;;/h1-9H,(H3,17,18)(H3,19,20);2*1H.
What are the key properties of 3-[4-(4-carbamimidoylphenyl)triazol-1-yl]benzenecarboximidamide;dihydrochloride?
3-[4-(4-carbamimidoylphenyl)triazol-1-yl]benzenecarboximidamide;dihydrochloride has a molecular weight of 378.27 g/mol, XLogP of 2.35, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-carbamimidoylphenyl)triazol-1-yl]benzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 44627645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).