4-methyl-2-[4-(trifluoromethyl)phenyl]-5-[5-(trifluoromethyl)thiophen-3-yl]oxytriazole

C15H9F6N3OS — CID 90111975

IUPAC4-methyl-2-[4-(trifluoromethyl)phenyl]-5-[5-(trifluoromethyl)thiophen-3-yl]oxytriazole
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2)nc1Oc1csc(C(F)(F)F)c1
InChIInChI=1S/C15H9F6N3OS/c1-8-13(25-11-6-12(26-7-11)15(19,20)21)23-24(22-8)10-4-2-9(3-5-10)14(16,17)18/h2-7H,1H3
InChIKeyWVQILYGXEIGBCW-UHFFFAOYSA-N
MW393.31 g/mol
LogP5.47
Rot. Bonds3

About 4-methyl-2-[4-(trifluoromethyl)phenyl]-5-[5-(trifluoromethyl)thiophen-3-yl]oxytriazole

4-methyl-2-[4-(trifluoromethyl)phenyl]-5-[5-(trifluoromethyl)thiophen-3-yl]oxytriazole (PubChem CID 90111975) has the molecular formula C15H9F6N3OS and a molecular weight of 393.31 g/mol. Its IUPAC name is 4-methyl-2-[4-(trifluoromethyl)phenyl]-5-[5-(trifluoromethyl)thiophen-3-yl]oxytriazole.

Molecular Properties

Compound Name4-methyl-2-[4-(trifluoromethyl)phenyl]-5-[5-(trifluoromethyl)thiophen-3-yl]oxytriazole
PubChem CID90111975
Molecular FormulaC15H9F6N3OS
Molecular Weight393.31 g/mol
Exact Mass393.04
IUPAC Name4-methyl-2-[4-(trifluoromethyl)phenyl]-5-[5-(trifluoromethyl)thiophen-3-yl]oxytriazole
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2)nc1Oc1csc(C(F)(F)F)c1
InChIInChI=1S/C15H9F6N3OS/c1-8-13(25-11-6-12(26-7-11)15(19,20)21)23-24(22-8)10-4-2-9(3-5-10)14(16,17)18/h2-7H,1H3
InChIKeyWVQILYGXEIGBCW-UHFFFAOYSA-N
XLogP5.47
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.31
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(iodomethyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]triazole
CID 162603185
[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanol
CID 59645338
4-chloro-2-[4-(trifluoromethyl)phenyl]-6-[5-(trifluoromethyl)thiophen-3-yl]oxypyrimidine
CID 15477079
4-propyl-2-[4-(trifluoromethyl)phenyl]-6-[5-(trifluoromethyl)thiophen-3-yl]oxypyrimidine
CID 15477077
2-[[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1-benzothiophen-5-yl]oxy]acetic acid
CID 11669514
4-methyl-2-[5-(trifluoromethyl)thiophen-2-yl]-6-[5-(trifluoromethyl)thiophen-3-yl]oxypyrimidine
CID 54203622
4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-2-(trifluoromethyl)pyridine
CID 90109724
ethyl 5-phenyl-2-[4-(trifluoromethyl)phenyl]triazole-4-carboxylate
CID 59645334
N-methyl-4-[6-[5-(trifluoromethyl)thiophen-3-yl]oxy-2-pyridinyl]benzamide
CID 173291686
1-methoxy-4-methyl-2-[4-(trifluoromethyl)phenyl]triazol-1-ium
CID 90111333
3-[6-[5-(trifluoromethyl)thiophen-3-yl]oxy-2-pyridinyl]propanamide
CID 57000192
3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine
CID 169173168

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-(trifluoromethyl)phenyl]-5-[5-(trifluoromethyl)thiophen-3-yl]oxytriazole?
The IUPAC name of 4-methyl-2-[4-(trifluoromethyl)phenyl]-5-[5-(trifluoromethyl)thiophen-3-yl]oxytriazole (CID 90111975) is 4-methyl-2-[4-(trifluoromethyl)phenyl]-5-[5-(trifluoromethyl)thiophen-3-yl]oxytriazole.
What is the SMILES notation for 4-methyl-2-[4-(trifluoromethyl)phenyl]-5-[5-(trifluoromethyl)thiophen-3-yl]oxytriazole?
The canonical SMILES for 4-methyl-2-[4-(trifluoromethyl)phenyl]-5-[5-(trifluoromethyl)thiophen-3-yl]oxytriazole is Cc1nn(-c2ccc(C(F)(F)F)cc2)nc1Oc1csc(C(F)(F)F)c1.
What is the InChIKey of 4-methyl-2-[4-(trifluoromethyl)phenyl]-5-[5-(trifluoromethyl)thiophen-3-yl]oxytriazole?
The InChIKey is WVQILYGXEIGBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F6N3OS/c1-8-13(25-11-6-12(26-7-11)15(19,20)21)23-24(22-8)10-4-2-9(3-5-10)14(16,17)18/h2-7H,1H3.
What are the key properties of 4-methyl-2-[4-(trifluoromethyl)phenyl]-5-[5-(trifluoromethyl)thiophen-3-yl]oxytriazole?
4-methyl-2-[4-(trifluoromethyl)phenyl]-5-[5-(trifluoromethyl)thiophen-3-yl]oxytriazole has a molecular weight of 393.31 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-(trifluoromethyl)phenyl]-5-[5-(trifluoromethyl)thiophen-3-yl]oxytriazole is sourced from PubChem (CID 90111975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).