3-(4-ethyl-1,2,4-triazol-3-yl)aniline

C10H12N4 — CID 28819458

IUPAC3-(4-ethyl-1,2,4-triazol-3-yl)aniline
SMILESCCn1cnnc1-c1cccc(N)c1
InChIInChI=1S/C10H12N4/c1-2-14-7-12-13-10(14)8-4-3-5-9(11)6-8/h3-7H,2,11H2,1H3
InChIKeyYDKMOMWUDFXPPM-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.55
Rot. Bonds2

About 3-(4-ethyl-1,2,4-triazol-3-yl)aniline

3-(4-ethyl-1,2,4-triazol-3-yl)aniline (PubChem CID 28819458) has the molecular formula C10H12N4 and a molecular weight of 188.23 g/mol. Its IUPAC name is 3-(4-ethyl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name3-(4-ethyl-1,2,4-triazol-3-yl)aniline
PubChem CID28819458
Molecular FormulaC10H12N4
Molecular Weight188.23 g/mol
Exact Mass188.11
IUPAC Name3-(4-ethyl-1,2,4-triazol-3-yl)aniline
SMILESCCn1cnnc1-c1cccc(N)c1
InChIInChI=1S/C10H12N4/c1-2-14-7-12-13-10(14)8-4-3-5-9(11)6-8/h3-7H,2,11H2,1H3
InChIKeyYDKMOMWUDFXPPM-UHFFFAOYSA-N
XLogP1.55
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 ≤ 51.55
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 3-(4-ethyl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 3-(4-ethyl-1,2,4-triazol-3-yl)aniline (CID 28819458) is 3-(4-ethyl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 3-(4-ethyl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 3-(4-ethyl-1,2,4-triazol-3-yl)aniline is CCn1cnnc1-c1cccc(N)c1.
What is the InChIKey of 3-(4-ethyl-1,2,4-triazol-3-yl)aniline?
The InChIKey is YDKMOMWUDFXPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4/c1-2-14-7-12-13-10(14)8-4-3-5-9(11)6-8/h3-7H,2,11H2,1H3.
What are the key properties of 3-(4-ethyl-1,2,4-triazol-3-yl)aniline?
3-(4-ethyl-1,2,4-triazol-3-yl)aniline has a molecular weight of 188.23 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 28819458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).