3-(4-tert-butylphenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole

C13H14F3N3 — CID 66487057

IUPAC3-(4-tert-butylphenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESCC(C)(C)c1ccc(-c2n[nH]c(C(F)(F)F)n2)cc1
InChIInChI=1S/C13H14F3N3/c1-12(2,3)9-6-4-8(5-7-9)10-17-11(19-18-10)13(14,15)16/h4-7H,1-3H3,(H,17,18,19)
InChIKeyWXDAVQSHJLSPGT-UHFFFAOYSA-N
MW269.27 g/mol
LogP3.79
Rot. Bonds1

About 3-(4-tert-butylphenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole

3-(4-tert-butylphenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 66487057) has the molecular formula C13H14F3N3 and a molecular weight of 269.27 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID66487057
Molecular FormulaC13H14F3N3
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name3-(4-tert-butylphenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESCC(C)(C)c1ccc(-c2n[nH]c(C(F)(F)F)n2)cc1
InChIInChI=1S/C13H14F3N3/c1-12(2,3)9-6-4-8(5-7-9)10-17-11(19-18-10)13(14,15)16/h4-7H,1-3H3,(H,17,18,19)
InChIKeyWXDAVQSHJLSPGT-UHFFFAOYSA-N
XLogP3.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-(4-tert-butylphenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole (CID 66487057) is 3-(4-tert-butylphenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole is CC(C)(C)c1ccc(-c2n[nH]c(C(F)(F)F)n2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is WXDAVQSHJLSPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3/c1-12(2,3)9-6-4-8(5-7-9)10-17-11(19-18-10)13(14,15)16/h4-7H,1-3H3,(H,17,18,19).
What are the key properties of 3-(4-tert-butylphenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
3-(4-tert-butylphenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 269.27 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 66487057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).