2-[1-(1,2,4-triazol-4-yl)ethyl]aniline

C10H12N4 — CID 62677379

IUPAC2-[1-(1,2,4-triazol-4-yl)ethyl]aniline
SMILESCC(c1ccccc1N)n1cnnc1
InChIInChI=1S/C10H12N4/c1-8(14-6-12-13-7-14)9-4-2-3-5-10(9)11/h2-8H,11H2,1H3
InChIKeySPSNRIQCSFCFCU-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.47
Rot. Bonds2

About 2-[1-(1,2,4-triazol-4-yl)ethyl]aniline

2-[1-(1,2,4-triazol-4-yl)ethyl]aniline (PubChem CID 62677379) has the molecular formula C10H12N4 and a molecular weight of 188.23 g/mol. Its IUPAC name is 2-[1-(1,2,4-triazol-4-yl)ethyl]aniline.

Molecular Properties

Compound Name2-[1-(1,2,4-triazol-4-yl)ethyl]aniline
PubChem CID62677379
Molecular FormulaC10H12N4
Molecular Weight188.23 g/mol
Exact Mass188.11
IUPAC Name2-[1-(1,2,4-triazol-4-yl)ethyl]aniline
SMILESCC(c1ccccc1N)n1cnnc1
InChIInChI=1S/C10H12N4/c1-8(14-6-12-13-7-14)9-4-2-3-5-10(9)11/h2-8H,11H2,1H3
InChIKeySPSNRIQCSFCFCU-UHFFFAOYSA-N
XLogP1.47
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,2,4-triazol-4-yl)ethyl]aniline?
The IUPAC name of 2-[1-(1,2,4-triazol-4-yl)ethyl]aniline (CID 62677379) is 2-[1-(1,2,4-triazol-4-yl)ethyl]aniline.
What is the SMILES notation for 2-[1-(1,2,4-triazol-4-yl)ethyl]aniline?
The canonical SMILES for 2-[1-(1,2,4-triazol-4-yl)ethyl]aniline is CC(c1ccccc1N)n1cnnc1.
What is the InChIKey of 2-[1-(1,2,4-triazol-4-yl)ethyl]aniline?
The InChIKey is SPSNRIQCSFCFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4/c1-8(14-6-12-13-7-14)9-4-2-3-5-10(9)11/h2-8H,11H2,1H3.
What are the key properties of 2-[1-(1,2,4-triazol-4-yl)ethyl]aniline?
2-[1-(1,2,4-triazol-4-yl)ethyl]aniline has a molecular weight of 188.23 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,2,4-triazol-4-yl)ethyl]aniline is sourced from PubChem (CID 62677379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).