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

C10H8F3N3 — CID 43166863

IUPAC5-methyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
SMILESCc1nc(-c2cccc(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C10H8F3N3/c1-6-14-9(16-15-6)7-3-2-4-8(5-7)10(11,12)13/h2-5H,1H3,(H,14,15,16)
InChIKeyVDPOEZMLFWASFQ-UHFFFAOYSA-N
MW227.19 g/mol
LogP2.80
Rot. Bonds1

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

5-methyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole (PubChem CID 43166863) has the molecular formula C10H8F3N3 and a molecular weight of 227.19 g/mol. Its IUPAC name is 5-methyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-methyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
PubChem CID43166863
Molecular FormulaC10H8F3N3
Molecular Weight227.19 g/mol
Exact Mass227.07
IUPAC Name5-methyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
SMILESCc1nc(-c2cccc(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C10H8F3N3/c1-6-14-9(16-15-6)7-3-2-4-8(5-7)10(11,12)13/h2-5H,1H3,(H,14,15,16)
InChIKeyVDPOEZMLFWASFQ-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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole?
The IUPAC name of 5-methyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole (CID 43166863) is 5-methyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-methyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-methyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole is Cc1nc(-c2cccc(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of 5-methyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole?
The InChIKey is VDPOEZMLFWASFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3/c1-6-14-9(16-15-6)7-3-2-4-8(5-7)10(11,12)13/h2-5H,1H3,(H,14,15,16).
What are the key properties of 5-methyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole?
5-methyl-3-[3-(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-methyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 43166863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).