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

C10H8F3N3 — CID 71747938

IUPAC3-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCc1ncn(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C10H8F3N3/c1-7-14-6-16(15-7)9-4-2-8(3-5-9)10(11,12)13/h2-6H,1H3
InChIKeyWPPJOTLBYRCERC-UHFFFAOYSA-N
MW227.19 g/mol
LogP2.59
Rot. Bonds1

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

3-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 71747938) has the molecular formula C10H8F3N3 and a molecular weight of 227.19 g/mol. Its IUPAC name is 3-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID71747938
Molecular FormulaC10H8F3N3
Molecular Weight227.19 g/mol
Exact Mass227.07
IUPAC Name3-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCc1ncn(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C10H8F3N3/c1-7-14-6-16(15-7)9-4-2-8(3-5-9)10(11,12)13/h2-6H,1H3
InChIKeyWPPJOTLBYRCERC-UHFFFAOYSA-N
XLogP2.59
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.19
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 71747938) is 3-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole is Cc1ncn(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 3-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is WPPJOTLBYRCERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3/c1-7-14-6-16(15-7)9-4-2-8(3-5-9)10(11,12)13/h2-6H,1H3.
What are the key properties of 3-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
3-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 227.19 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 71747938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).