3-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline

C11H11N7 — CID 43840074

IUPAC3-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline
SMILESNc1cccc(-c2n[nH]c(Cn3cncn3)n2)c1
InChIInChI=1S/C11H11N7/c12-9-3-1-2-8(4-9)11-15-10(16-17-11)5-18-7-13-6-14-18/h1-4,6-7H,5,12H2,(H,15,16,17)
InChIKeyUCDMHZRQIUVJLA-UHFFFAOYSA-N
MW241.26 g/mol
LogP0.69
Rot. Bonds3

About 3-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline

3-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline (PubChem CID 43840074) has the molecular formula C11H11N7 and a molecular weight of 241.26 g/mol. Its IUPAC name is 3-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name3-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline
PubChem CID43840074
Molecular FormulaC11H11N7
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name3-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline
SMILESNc1cccc(-c2n[nH]c(Cn3cncn3)n2)c1
InChIInChI=1S/C11H11N7/c12-9-3-1-2-8(4-9)11-15-10(16-17-11)5-18-7-13-6-14-18/h1-4,6-7H,5,12H2,(H,15,16,17)
InChIKeyUCDMHZRQIUVJLA-UHFFFAOYSA-N
XLogP0.69
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 3-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline (CID 43840074) is 3-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 3-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 3-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline is Nc1cccc(-c2n[nH]c(Cn3cncn3)n2)c1.
What is the InChIKey of 3-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline?
The InChIKey is UCDMHZRQIUVJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N7/c12-9-3-1-2-8(4-9)11-15-10(16-17-11)5-18-7-13-6-14-18/h1-4,6-7H,5,12H2,(H,15,16,17).
What are the key properties of 3-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline?
3-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline has a molecular weight of 241.26 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 43840074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).