1-(4-methyl-2-propan-2-ylphenyl)-3-(trifluoromethyl)-1,2,4-triazole

C13H14F3N3 — CID 42633948

IUPAC1-(4-methyl-2-propan-2-ylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
SMILESCc1ccc(-n2cnc(C(F)(F)F)n2)c(C(C)C)c1
InChIInChI=1S/C13H14F3N3/c1-8(2)10-6-9(3)4-5-11(10)19-7-17-12(18-19)13(14,15)16/h4-8H,1-3H3
InChIKeyBQKAYSSMUHVPQM-UHFFFAOYSA-N
MW269.27 g/mol
LogP3.72
Rot. Bonds2

About 1-(4-methyl-2-propan-2-ylphenyl)-3-(trifluoromethyl)-1,2,4-triazole

1-(4-methyl-2-propan-2-ylphenyl)-3-(trifluoromethyl)-1,2,4-triazole (PubChem CID 42633948) has the molecular formula C13H14F3N3 and a molecular weight of 269.27 g/mol. Its IUPAC name is 1-(4-methyl-2-propan-2-ylphenyl)-3-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(4-methyl-2-propan-2-ylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
PubChem CID42633948
Molecular FormulaC13H14F3N3
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name1-(4-methyl-2-propan-2-ylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
SMILESCc1ccc(-n2cnc(C(F)(F)F)n2)c(C(C)C)c1
InChIInChI=1S/C13H14F3N3/c1-8(2)10-6-9(3)4-5-11(10)19-7-17-12(18-19)13(14,15)16/h4-8H,1-3H3
InChIKeyBQKAYSSMUHVPQM-UHFFFAOYSA-N
XLogP3.72
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Methylphenyl)-1,2,4-triazole
CID 9989504
1-(3-Trifluoromethylphenyl)-1,2,4-triazole
CID 13714261
1-[2-(Trifluoromethyl)phenyl]-1,2,4-triazole
CID 23180232
1-[4-(Trifluoromethyl)phenyl]-1,2,4-triazole
CID 125478471
tolyl-1H-1,2,4-triazole
CID 169042
3,4-Dimethyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazol-4-ium
CID 24822710
1-Mesityl-3-phenyl-5-(trifluoromethyl)-1h-1,2,4-triazole
CID 139033812
(5R,7R)-2-[2,6-bis(trifluoromethyl)phenyl]-7-fluoro-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
CID 166441928
1-(4-Phenylphenyl)-1,2,4-triazole
CID 54001494
(3-{3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}propyl)dimethylamine
CID 50985295
3-propyl-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazole
CID 56709330
(3R)-1-methyl-3-[2-[2-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]piperidine
CID 97118109

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-2-propan-2-ylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 1-(4-methyl-2-propan-2-ylphenyl)-3-(trifluoromethyl)-1,2,4-triazole (CID 42633948) is 1-(4-methyl-2-propan-2-ylphenyl)-3-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 1-(4-methyl-2-propan-2-ylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 1-(4-methyl-2-propan-2-ylphenyl)-3-(trifluoromethyl)-1,2,4-triazole is Cc1ccc(-n2cnc(C(F)(F)F)n2)c(C(C)C)c1.
What is the InChIKey of 1-(4-methyl-2-propan-2-ylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is BQKAYSSMUHVPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3/c1-8(2)10-6-9(3)4-5-11(10)19-7-17-12(18-19)13(14,15)16/h4-8H,1-3H3.
What are the key properties of 1-(4-methyl-2-propan-2-ylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
1-(4-methyl-2-propan-2-ylphenyl)-3-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 269.27 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-2-propan-2-ylphenyl)-3-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 42633948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).