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

C12H12F3N3 — CID 123448222

IUPAC3-ethyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole
SMILESCCc1n[nH]c(Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C12H12F3N3/c1-2-10-16-11(18-17-10)7-8-4-3-5-9(6-8)12(13,14)15/h3-6H,2,7H2,1H3,(H,16,17,18)
InChIKeyNCAQBVNUIZLYTN-UHFFFAOYSA-N
MW255.24 g/mol
LogP2.98
Rot. Bonds3

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

3-ethyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole (PubChem CID 123448222) has the molecular formula C12H12F3N3 and a molecular weight of 255.24 g/mol. Its IUPAC name is 3-ethyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-ethyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole
PubChem CID123448222
Molecular FormulaC12H12F3N3
Molecular Weight255.24 g/mol
Exact Mass255.10
IUPAC Name3-ethyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole
SMILESCCc1n[nH]c(Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C12H12F3N3/c1-2-10-16-11(18-17-10)7-8-4-3-5-9(6-8)12(13,14)15/h3-6H,2,7H2,1H3,(H,16,17,18)
InChIKeyNCAQBVNUIZLYTN-UHFFFAOYSA-N
XLogP2.98
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole
CID 62115238
1-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 46354937
4-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole
CID 163606669
1-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzene
CID 122368794
2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine
CID 121010377
3-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrazolo[4,3-c]pyridine
CID 153204005
2-ethyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine
CID 80939664
6-ethyl-5-iodo-2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 66299270
5-bromo-4-chloro-6-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine
CID 66292577
2-chloro-4-propyl-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine
CID 58040421
[5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-yl]methanol
CID 115092939
ethyl-[[3-(trifluoromethyl)phenyl]methyl]azanium
CID 40609421

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole?
The IUPAC name of 3-ethyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole (CID 123448222) is 3-ethyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-ethyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole?
The canonical SMILES for 3-ethyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole is CCc1n[nH]c(Cc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 3-ethyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole?
The InChIKey is NCAQBVNUIZLYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3/c1-2-10-16-11(18-17-10)7-8-4-3-5-9(6-8)12(13,14)15/h3-6H,2,7H2,1H3,(H,16,17,18).
What are the key properties of 3-ethyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole?
3-ethyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole has a molecular weight of 255.24 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole is sourced from PubChem (CID 123448222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).