3-(1-tert-butyltriazol-4-yl)aniline

C12H16N4 — CID 165458885

IUPAC3-(1-tert-butyltriazol-4-yl)aniline
SMILESCC(C)(C)n1cc(-c2cccc(N)c2)nn1
InChIInChI=1S/C12H16N4/c1-12(2,3)16-8-11(14-15-16)9-5-4-6-10(13)7-9/h4-8H,13H2,1-3H3
InChIKeyKQCXFMWWBIOMRH-UHFFFAOYSA-N
MW216.29 g/mol
LogP2.28
Rot. Bonds1

About 3-(1-tert-butyltriazol-4-yl)aniline

3-(1-tert-butyltriazol-4-yl)aniline (PubChem CID 165458885) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is 3-(1-tert-butyltriazol-4-yl)aniline.

Molecular Properties

Compound Name3-(1-tert-butyltriazol-4-yl)aniline
PubChem CID165458885
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC Name3-(1-tert-butyltriazol-4-yl)aniline
SMILESCC(C)(C)n1cc(-c2cccc(N)c2)nn1
InChIInChI=1S/C12H16N4/c1-12(2,3)16-8-11(14-15-16)9-5-4-6-10(13)7-9/h4-8H,13H2,1-3H3
InChIKeyKQCXFMWWBIOMRH-UHFFFAOYSA-N
XLogP2.28
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 52.28
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-(1-tert-butyltriazol-4-yl)aniline?
The IUPAC name of 3-(1-tert-butyltriazol-4-yl)aniline (CID 165458885) is 3-(1-tert-butyltriazol-4-yl)aniline.
What is the SMILES notation for 3-(1-tert-butyltriazol-4-yl)aniline?
The canonical SMILES for 3-(1-tert-butyltriazol-4-yl)aniline is CC(C)(C)n1cc(-c2cccc(N)c2)nn1.
What is the InChIKey of 3-(1-tert-butyltriazol-4-yl)aniline?
The InChIKey is KQCXFMWWBIOMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4/c1-12(2,3)16-8-11(14-15-16)9-5-4-6-10(13)7-9/h4-8H,13H2,1-3H3.
What are the key properties of 3-(1-tert-butyltriazol-4-yl)aniline?
3-(1-tert-butyltriazol-4-yl)aniline has a molecular weight of 216.29 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-tert-butyltriazol-4-yl)aniline is sourced from PubChem (CID 165458885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).