ethane;1-methyl-5-(4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole

C13H16F3N3 — CID 162440075

IUPACethane;1-methyl-5-(4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
SMILESCC.Cc1ccc(-c2nc(C(F)(F)F)nn2C)cc1
InChIInChI=1S/C11H10F3N3.C2H6/c1-7-3-5-8(6-4-7)9-15-10(11(12,13)14)16-17(9)2;1-2/h3-6H,1-2H3;1-2H3
InChIKeyHALCPOCFHKTWKM-UHFFFAOYSA-N
MW271.29 g/mol
LogP3.84
Rot. Bonds1

About ethane;1-methyl-5-(4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole

ethane;1-methyl-5-(4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole (PubChem CID 162440075) has the molecular formula C13H16F3N3 and a molecular weight of 271.29 g/mol. Its IUPAC name is ethane;1-methyl-5-(4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Nameethane;1-methyl-5-(4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
PubChem CID162440075
Molecular FormulaC13H16F3N3
Molecular Weight271.29 g/mol
Exact Mass271.13
IUPAC Nameethane;1-methyl-5-(4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
SMILESCC.Cc1ccc(-c2nc(C(F)(F)F)nn2C)cc1
InChIInChI=1S/C11H10F3N3.C2H6/c1-7-3-5-8(6-4-7)9-15-10(11(12,13)14)16-17(9)2;1-2/h3-6H,1-2H3;1-2H3
InChIKeyHALCPOCFHKTWKM-UHFFFAOYSA-N
XLogP3.84
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethane;1-methyl-5-(4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]methanamine
CID 129139605
ethyl 4-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzoate
CID 162378409
[4-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]methylcarbamic acid
CID 129139581
4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)aniline
CID 62721082
5-(dichloromethyl)-7-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine
CID 51064862
2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine
CID 12774391
5-chloro-7-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine
CID 89242629
4-(4-methylphenyl)-2,6-bis(trifluoromethyl)pyridine
CID 102408426
[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanamine
CID 83875298
1-methyl-5-(4-methylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 154929697
5-cyclopropyl-1-methyl-3-(trifluoromethyl)-1,2,4-triazole
CID 144898582
1-(4-chlorophenyl)-5-(4-fluorophenyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 14027597

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-5-(4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of ethane;1-methyl-5-(4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole (CID 162440075) is ethane;1-methyl-5-(4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for ethane;1-methyl-5-(4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for ethane;1-methyl-5-(4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole is CC.Cc1ccc(-c2nc(C(F)(F)F)nn2C)cc1.
What is the InChIKey of ethane;1-methyl-5-(4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is HALCPOCFHKTWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3.C2H6/c1-7-3-5-8(6-4-7)9-15-10(11(12,13)14)16-17(9)2;1-2/h3-6H,1-2H3;1-2H3.
What are the key properties of ethane;1-methyl-5-(4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
ethane;1-methyl-5-(4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 271.29 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-5-(4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 162440075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).