5-methyl-2-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-3H-1,2,4-triazole

C13H16F3N3 — CID 141300302

IUPAC5-methyl-2-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-3H-1,2,4-triazole
SMILESCC1=NCN(C(C)C)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H16F3N3/c1-9(2)18-8-17-10(3)19(18)12-6-4-11(5-7-12)13(14,15)16/h4-7,9H,8H2,1-3H3
InChIKeyFHWWJYCNICRSIL-UHFFFAOYSA-N
MW271.29 g/mol
LogP3.53
Rot. Bonds2

About 5-methyl-2-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-3H-1,2,4-triazole

5-methyl-2-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-3H-1,2,4-triazole (PubChem CID 141300302) has the molecular formula C13H16F3N3 and a molecular weight of 271.29 g/mol. Its IUPAC name is 5-methyl-2-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-3H-1,2,4-triazole.

Molecular Properties

Compound Name5-methyl-2-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-3H-1,2,4-triazole
PubChem CID141300302
Molecular FormulaC13H16F3N3
Molecular Weight271.29 g/mol
Exact Mass271.13
IUPAC Name5-methyl-2-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-3H-1,2,4-triazole
SMILESCC1=NCN(C(C)C)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H16F3N3/c1-9(2)18-8-17-10(3)19(18)12-6-4-11(5-7-12)13(14,15)16/h4-7,9H,8H2,1-3H3
InChIKeyFHWWJYCNICRSIL-UHFFFAOYSA-N
XLogP3.53
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanamine
CID 81247880
5-methyl-1-propan-2-yl-2-[4-(trifluoromethyl)phenyl]imidazole
CID 19430211
3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 131896163
5-methyl-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
CID 133405359
2-methyl-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-4-yl]propan-1-ol
CID 142923056
4-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-dione
CID 12904385
1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]azetidine
CID 166468953
N,N-di(propan-2-yl)-4-(trifluoromethyl)aniline
CID 146165674
4-methyl-3-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]pyrazole
CID 174393856
3-chloro-5-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 63383536
3-(difluoromethyl)-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole
CID 134203398
2-[3-[4-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid
CID 117167409

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-3H-1,2,4-triazole?
The IUPAC name of 5-methyl-2-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-3H-1,2,4-triazole (CID 141300302) is 5-methyl-2-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-3H-1,2,4-triazole.
What is the SMILES notation for 5-methyl-2-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-3H-1,2,4-triazole?
The canonical SMILES for 5-methyl-2-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-3H-1,2,4-triazole is CC1=NCN(C(C)C)N1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-methyl-2-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-3H-1,2,4-triazole?
The InChIKey is FHWWJYCNICRSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3/c1-9(2)18-8-17-10(3)19(18)12-6-4-11(5-7-12)13(14,15)16/h4-7,9H,8H2,1-3H3.
What are the key properties of 5-methyl-2-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-3H-1,2,4-triazole?
5-methyl-2-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-3H-1,2,4-triazole has a molecular weight of 271.29 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-3H-1,2,4-triazole is sourced from PubChem (CID 141300302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).