4-thiophen-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]triazole

C14H10F3N3S — CID 162660090

IUPAC4-thiophen-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]triazole
SMILESFC(F)(F)c1ccc(Cn2cc(-c3cccs3)nn2)cc1
InChIInChI=1S/C14H10F3N3S/c15-14(16,17)11-5-3-10(4-6-11)8-20-9-12(18-19-20)13-2-1-7-21-13/h1-7,9H,8H2
InChIKeyPHNFKRVOVDAIRB-UHFFFAOYSA-N
MW309.32 g/mol
LogP4.07
Rot. Bonds3

About 4-thiophen-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]triazole

4-thiophen-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]triazole (PubChem CID 162660090) has the molecular formula C14H10F3N3S and a molecular weight of 309.32 g/mol. Its IUPAC name is 4-thiophen-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]triazole.

Molecular Properties

Compound Name4-thiophen-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]triazole
PubChem CID162660090
Molecular FormulaC14H10F3N3S
Molecular Weight309.32 g/mol
Exact Mass309.05
IUPAC Name4-thiophen-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]triazole
SMILESFC(F)(F)c1ccc(Cn2cc(-c3cccs3)nn2)cc1
InChIInChI=1S/C14H10F3N3S/c15-14(16,17)11-5-3-10(4-6-11)8-20-9-12(18-19-20)13-2-1-7-21-13/h1-7,9H,8H2
InChIKeyPHNFKRVOVDAIRB-UHFFFAOYSA-N
XLogP4.07
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-thiophen-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]triazole?
The IUPAC name of 4-thiophen-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]triazole (CID 162660090) is 4-thiophen-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]triazole.
What is the SMILES notation for 4-thiophen-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]triazole?
The canonical SMILES for 4-thiophen-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]triazole is FC(F)(F)c1ccc(Cn2cc(-c3cccs3)nn2)cc1.
What is the InChIKey of 4-thiophen-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]triazole?
The InChIKey is PHNFKRVOVDAIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3S/c15-14(16,17)11-5-3-10(4-6-11)8-20-9-12(18-19-20)13-2-1-7-21-13/h1-7,9H,8H2.
What are the key properties of 4-thiophen-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]triazole?
4-thiophen-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]triazole has a molecular weight of 309.32 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thiophen-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]triazole is sourced from PubChem (CID 162660090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).