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

C10H8F3N3 — CID 58503769

IUPAC5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
SMILESCc1cc(-c2ncn[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C10H8F3N3/c1-6-2-7(9-14-5-15-16-9)4-8(3-6)10(11,12)13/h2-5H,1H3,(H,14,15,16)
InChIKeyOSWJMQZPAOLDLH-UHFFFAOYSA-N
MW227.19 g/mol
LogP2.80
Rot. Bonds1

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

5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole (PubChem CID 58503769) has the molecular formula C10H8F3N3 and a molecular weight of 227.19 g/mol. Its IUPAC name is 5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
PubChem CID58503769
Molecular FormulaC10H8F3N3
Molecular Weight227.19 g/mol
Exact Mass227.07
IUPAC Name5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
SMILESCc1cc(-c2ncn[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C10H8F3N3/c1-6-2-7(9-14-5-15-16-9)4-8(3-6)10(11,12)13/h2-5H,1H3,(H,14,15,16)
InChIKeyOSWJMQZPAOLDLH-UHFFFAOYSA-N
XLogP2.80
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.19
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-Phenyl-4H-1,2,4-triazol-3-amine
CID 95778
1H-1,2,4-Triazole, 5-phenyl-
CID 18786
Mls003115328
CID 318161
5-(4-fluorophenyl)-4H-1,2,4-triazol-3-amine
CID 652295
3-methyl-5-phenyl-1H-1,2,4-triazole
CID 594381
1-methyl-3-phenyl-1H-1,2,4-triazol-5-amine
CID 12581307
3-(methylthio)-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
CID 2743576
5-(Heptafluoropropyl)-3-phenyl-1H-1,2,4-triazole
CID 10903073
5-(4-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 747058
3-benzyl-4H-1,2,4-triazole
CID 594447
5-Chloro-3-phenyl-1H-1,2,4-triazole
CID 11229128
3-(4-fluorophenyl)-5-phenyl-4H-1,2,4-triazole
CID 12195517

Frequently Asked Questions

What is the IUPAC name of 5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole (CID 58503769) is 5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole is Cc1cc(-c2ncn[nH]2)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole?
The InChIKey is OSWJMQZPAOLDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3/c1-6-2-7(9-14-5-15-16-9)4-8(3-6)10(11,12)13/h2-5H,1H3,(H,14,15,16).
What are the key properties of 5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole?
5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole has a molecular weight of 227.19 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 58503769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).