4-[4-(1-aminoisoquinolin-4-yl)triazol-1-yl]-N'-hydroxybenzenecarboximidamide

C18H15N7O — CID 137305806

IUPAC4-[4-(1-aminoisoquinolin-4-yl)triazol-1-yl]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N\O)c1ccc(-n2cc(-c3cnc(N)c4ccccc34)nn2)cc1
InChIInChI=1S/C18H15N7O/c19-17(23-26)11-5-7-12(8-6-11)25-10-16(22-24-25)15-9-21-18(20)14-4-2-1-3-13(14)15/h1-10,26H,(H2,19,23)(H2,20,21)
InChIKeyLGZUHEAWMDUGJS-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.16
Rot. Bonds3

About 4-[4-(1-aminoisoquinolin-4-yl)triazol-1-yl]-N'-hydroxybenzenecarboximidamide

4-[4-(1-aminoisoquinolin-4-yl)triazol-1-yl]-N'-hydroxybenzenecarboximidamide (PubChem CID 137305806) has the molecular formula C18H15N7O and a molecular weight of 345.37 g/mol. Its IUPAC name is 4-[4-(1-aminoisoquinolin-4-yl)triazol-1-yl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[4-(1-aminoisoquinolin-4-yl)triazol-1-yl]-N'-hydroxybenzenecarboximidamide
PubChem CID137305806
Molecular FormulaC18H15N7O
Molecular Weight345.37 g/mol
Exact Mass345.13
IUPAC Name4-[4-(1-aminoisoquinolin-4-yl)triazol-1-yl]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N\O)c1ccc(-n2cc(-c3cnc(N)c4ccccc34)nn2)cc1
InChIInChI=1S/C18H15N7O/c19-17(23-26)11-5-7-12(8-6-11)25-10-16(22-24-25)15-9-21-18(20)14-4-2-1-3-13(14)15/h1-10,26H,(H2,19,23)(H2,20,21)
InChIKeyLGZUHEAWMDUGJS-UHFFFAOYSA-N
XLogP2.16
TPSA128.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-aminoisoquinolin-4-yl)triazol-1-yl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[4-(1-aminoisoquinolin-4-yl)triazol-1-yl]-N'-hydroxybenzenecarboximidamide (CID 137305806) is 4-[4-(1-aminoisoquinolin-4-yl)triazol-1-yl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[4-(1-aminoisoquinolin-4-yl)triazol-1-yl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[4-(1-aminoisoquinolin-4-yl)triazol-1-yl]-N'-hydroxybenzenecarboximidamide is N/C(=N\O)c1ccc(-n2cc(-c3cnc(N)c4ccccc34)nn2)cc1.
What is the InChIKey of 4-[4-(1-aminoisoquinolin-4-yl)triazol-1-yl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is LGZUHEAWMDUGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7O/c19-17(23-26)11-5-7-12(8-6-11)25-10-16(22-24-25)15-9-21-18(20)14-4-2-1-3-13(14)15/h1-10,26H,(H2,19,23)(H2,20,21).
What are the key properties of 4-[4-(1-aminoisoquinolin-4-yl)triazol-1-yl]-N'-hydroxybenzenecarboximidamide?
4-[4-(1-aminoisoquinolin-4-yl)triazol-1-yl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 345.37 g/mol, XLogP of 2.16, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-aminoisoquinolin-4-yl)triazol-1-yl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 137305806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).