5-tert-butyl-1-(4-fluoro-2-methylphenyl)triazol-4-amine

C13H17FN4 — CID 79502838

IUPAC5-tert-butyl-1-(4-fluoro-2-methylphenyl)triazol-4-amine
SMILESCc1cc(F)ccc1-n1nnc(N)c1C(C)(C)C
InChIInChI=1S/C13H17FN4/c1-8-7-9(14)5-6-10(8)18-11(13(2,3)4)12(15)16-17-18/h5-7H,15H2,1-4H3
InChIKeyWCVHFMFWJVLWCO-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.59
Rot. Bonds1

About 5-tert-butyl-1-(4-fluoro-2-methylphenyl)triazol-4-amine

5-tert-butyl-1-(4-fluoro-2-methylphenyl)triazol-4-amine (PubChem CID 79502838) has the molecular formula C13H17FN4 and a molecular weight of 248.30 g/mol. Its IUPAC name is 5-tert-butyl-1-(4-fluoro-2-methylphenyl)triazol-4-amine.

Molecular Properties

Compound Name5-tert-butyl-1-(4-fluoro-2-methylphenyl)triazol-4-amine
PubChem CID79502838
Molecular FormulaC13H17FN4
Molecular Weight248.30 g/mol
Exact Mass248.14
IUPAC Name5-tert-butyl-1-(4-fluoro-2-methylphenyl)triazol-4-amine
SMILESCc1cc(F)ccc1-n1nnc(N)c1C(C)(C)C
InChIInChI=1S/C13H17FN4/c1-8-7-9(14)5-6-10(8)18-11(13(2,3)4)12(15)16-17-18/h5-7H,15H2,1-4H3
InChIKeyWCVHFMFWJVLWCO-UHFFFAOYSA-N
XLogP2.59
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(4-fluoro-2-methylphenyl)triazol-4-amine?
The IUPAC name of 5-tert-butyl-1-(4-fluoro-2-methylphenyl)triazol-4-amine (CID 79502838) is 5-tert-butyl-1-(4-fluoro-2-methylphenyl)triazol-4-amine.
What is the SMILES notation for 5-tert-butyl-1-(4-fluoro-2-methylphenyl)triazol-4-amine?
The canonical SMILES for 5-tert-butyl-1-(4-fluoro-2-methylphenyl)triazol-4-amine is Cc1cc(F)ccc1-n1nnc(N)c1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-1-(4-fluoro-2-methylphenyl)triazol-4-amine?
The InChIKey is WCVHFMFWJVLWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4/c1-8-7-9(14)5-6-10(8)18-11(13(2,3)4)12(15)16-17-18/h5-7H,15H2,1-4H3.
What are the key properties of 5-tert-butyl-1-(4-fluoro-2-methylphenyl)triazol-4-amine?
5-tert-butyl-1-(4-fluoro-2-methylphenyl)triazol-4-amine has a molecular weight of 248.30 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(4-fluoro-2-methylphenyl)triazol-4-amine is sourced from PubChem (CID 79502838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).