5-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)benzene-1,3-diamine

C13H12N6 — CID 43826587

IUPAC5-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)benzene-1,3-diamine
SMILESNc1cc(N)cc(-c2n[nH]c(-c3cccnc3)n2)c1
InChIInChI=1S/C13H12N6/c14-10-4-9(5-11(15)6-10)13-17-12(18-19-13)8-2-1-3-16-7-8/h1-7H,14-15H2,(H,17,18,19)
InChIKeyFJATUPDQUJVIQV-UHFFFAOYSA-N
MW252.28 g/mol
LogP1.70
Rot. Bonds2

About 5-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)benzene-1,3-diamine

5-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)benzene-1,3-diamine (PubChem CID 43826587) has the molecular formula C13H12N6 and a molecular weight of 252.28 g/mol. Its IUPAC name is 5-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)benzene-1,3-diamine
PubChem CID43826587
Molecular FormulaC13H12N6
Molecular Weight252.28 g/mol
Exact Mass252.11
IUPAC Name5-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)benzene-1,3-diamine
SMILESNc1cc(N)cc(-c2n[nH]c(-c3cccnc3)n2)c1
InChIInChI=1S/C13H12N6/c14-10-4-9(5-11(15)6-10)13-17-12(18-19-13)8-2-1-3-16-7-8/h1-7H,14-15H2,(H,17,18,19)
InChIKeyFJATUPDQUJVIQV-UHFFFAOYSA-N
XLogP1.70
TPSA106.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)benzene-1,3-diamine?
The IUPAC name of 5-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)benzene-1,3-diamine (CID 43826587) is 5-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)benzene-1,3-diamine.
What is the SMILES notation for 5-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)benzene-1,3-diamine?
The canonical SMILES for 5-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)benzene-1,3-diamine is Nc1cc(N)cc(-c2n[nH]c(-c3cccnc3)n2)c1.
What is the InChIKey of 5-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)benzene-1,3-diamine?
The InChIKey is FJATUPDQUJVIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6/c14-10-4-9(5-11(15)6-10)13-17-12(18-19-13)8-2-1-3-16-7-8/h1-7H,14-15H2,(H,17,18,19).
What are the key properties of 5-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)benzene-1,3-diamine?
5-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)benzene-1,3-diamine has a molecular weight of 252.28 g/mol, XLogP of 1.70, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)benzene-1,3-diamine is sourced from PubChem (CID 43826587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).