3-[1-(4-aminobutyl)triazol-4-yl]aniline

C12H17N5 — CID 90433916

IUPAC3-[1-(4-aminobutyl)triazol-4-yl]aniline
SMILESNCCCCn1cc(-c2cccc(N)c2)nn1
InChIInChI=1S/C12H17N5/c13-6-1-2-7-17-9-12(15-16-17)10-4-3-5-11(14)8-10/h3-5,8-9H,1-2,6-7,13-14H2
InChIKeyYBUNHJVAMUHZCO-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.27
Rot. Bonds5

About 3-[1-(4-aminobutyl)triazol-4-yl]aniline

3-[1-(4-aminobutyl)triazol-4-yl]aniline (PubChem CID 90433916) has the molecular formula C12H17N5 and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-[1-(4-aminobutyl)triazol-4-yl]aniline.

Molecular Properties

Compound Name3-[1-(4-aminobutyl)triazol-4-yl]aniline
PubChem CID90433916
Molecular FormulaC12H17N5
Molecular Weight231.30 g/mol
Exact Mass231.15
IUPAC Name3-[1-(4-aminobutyl)triazol-4-yl]aniline
SMILESNCCCCn1cc(-c2cccc(N)c2)nn1
InChIInChI=1S/C12H17N5/c13-6-1-2-7-17-9-12(15-16-17)10-4-3-5-11(14)8-10/h3-5,8-9H,1-2,6-7,13-14H2
InChIKeyYBUNHJVAMUHZCO-UHFFFAOYSA-N
XLogP1.27
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-aminobutyl)triazol-4-yl]aniline?
The IUPAC name of 3-[1-(4-aminobutyl)triazol-4-yl]aniline (CID 90433916) is 3-[1-(4-aminobutyl)triazol-4-yl]aniline.
What is the SMILES notation for 3-[1-(4-aminobutyl)triazol-4-yl]aniline?
The canonical SMILES for 3-[1-(4-aminobutyl)triazol-4-yl]aniline is NCCCCn1cc(-c2cccc(N)c2)nn1.
What is the InChIKey of 3-[1-(4-aminobutyl)triazol-4-yl]aniline?
The InChIKey is YBUNHJVAMUHZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5/c13-6-1-2-7-17-9-12(15-16-17)10-4-3-5-11(14)8-10/h3-5,8-9H,1-2,6-7,13-14H2.
What are the key properties of 3-[1-(4-aminobutyl)triazol-4-yl]aniline?
3-[1-(4-aminobutyl)triazol-4-yl]aniline has a molecular weight of 231.30 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-aminobutyl)triazol-4-yl]aniline is sourced from PubChem (CID 90433916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).