N'-amino-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carboximidamide

C13H12N8 — CID 127255966

IUPACN'-amino-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carboximidamide
SMILESN/N=C(\N)c1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1
InChIInChI=1S/C13H12N8/c14-11(19-15)10-7-9(3-6-17-10)13-18-12(20-21-13)8-1-4-16-5-2-8/h1-7H,15H2,(H2,14,19)(H,18,20,21)
InChIKeyJHIIDSSECZWLNE-UHFFFAOYSA-N
MW280.30 g/mol
LogP0.51
Rot. Bonds3

About N'-amino-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carboximidamide

N'-amino-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carboximidamide (PubChem CID 127255966) has the molecular formula C13H12N8 and a molecular weight of 280.30 g/mol. Its IUPAC name is N'-amino-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carboximidamide.

Molecular Properties

Compound NameN'-amino-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carboximidamide
PubChem CID127255966
Molecular FormulaC13H12N8
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC NameN'-amino-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carboximidamide
SMILESN/N=C(\N)c1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1
InChIInChI=1S/C13H12N8/c14-11(19-15)10-7-9(3-6-17-10)13-18-12(20-21-13)8-1-4-16-5-2-8/h1-7H,15H2,(H2,14,19)(H,18,20,21)
InChIKeyJHIIDSSECZWLNE-UHFFFAOYSA-N
XLogP0.51
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 N'-amino-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carboximidamide?
The IUPAC name of N'-amino-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carboximidamide (CID 127255966) is N'-amino-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carboximidamide.
What is the SMILES notation for N'-amino-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carboximidamide?
The canonical SMILES for N'-amino-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carboximidamide is N/N=C(\N)c1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1.
What is the InChIKey of N'-amino-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carboximidamide?
The InChIKey is JHIIDSSECZWLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N8/c14-11(19-15)10-7-9(3-6-17-10)13-18-12(20-21-13)8-1-4-16-5-2-8/h1-7H,15H2,(H2,14,19)(H,18,20,21).
What are the key properties of N'-amino-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carboximidamide?
N'-amino-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carboximidamide has a molecular weight of 280.30 g/mol, XLogP of 0.51, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carboximidamide is sourced from PubChem (CID 127255966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).