4-[[5-[[4-(trifluoromethoxy)phenyl]methyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one

C15H12F3N3O2S — CID 175972833

IUPAC4-[[5-[[4-(trifluoromethoxy)phenyl]methyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1Cc1ccc(Cc2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C15H12F3N3O2S/c16-15(17,18)23-11-3-1-10(2-4-11)7-12-5-6-13(24-12)8-21-9-19-20-14(21)22/h1-6,9H,7-8H2,(H,20,22)
InChIKeyHTMWIUNXIBQXJK-UHFFFAOYSA-N
MW355.34 g/mol
LogP3.17
Rot. Bonds5

About 4-[[5-[[4-(trifluoromethoxy)phenyl]methyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one

4-[[5-[[4-(trifluoromethoxy)phenyl]methyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 175972833) has the molecular formula C15H12F3N3O2S and a molecular weight of 355.34 g/mol. Its IUPAC name is 4-[[5-[[4-(trifluoromethoxy)phenyl]methyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[[5-[[4-(trifluoromethoxy)phenyl]methyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID175972833
Molecular FormulaC15H12F3N3O2S
Molecular Weight355.34 g/mol
Exact Mass355.06
IUPAC Name4-[[5-[[4-(trifluoromethoxy)phenyl]methyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1Cc1ccc(Cc2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C15H12F3N3O2S/c16-15(17,18)23-11-3-1-10(2-4-11)7-12-5-6-13(24-12)8-21-9-19-20-14(21)22/h1-6,9H,7-8H2,(H,20,22)
InChIKeyHTMWIUNXIBQXJK-UHFFFAOYSA-N
XLogP3.17
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[4-(trifluoromethoxy)phenyl]methyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[[5-[[4-(trifluoromethoxy)phenyl]methyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one (CID 175972833) is 4-[[5-[[4-(trifluoromethoxy)phenyl]methyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[[5-[[4-(trifluoromethoxy)phenyl]methyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[[5-[[4-(trifluoromethoxy)phenyl]methyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1Cc1ccc(Cc2ccc(OC(F)(F)F)cc2)s1.
What is the InChIKey of 4-[[5-[[4-(trifluoromethoxy)phenyl]methyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is HTMWIUNXIBQXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O2S/c16-15(17,18)23-11-3-1-10(2-4-11)7-12-5-6-13(24-12)8-21-9-19-20-14(21)22/h1-6,9H,7-8H2,(H,20,22).
What are the key properties of 4-[[5-[[4-(trifluoromethoxy)phenyl]methyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one?
4-[[5-[[4-(trifluoromethoxy)phenyl]methyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 355.34 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[4-(trifluoromethoxy)phenyl]methyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 175972833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).