3-ethyl-N-(1H-1,2,4-triazol-5-ylmethyl)-5-(trifluoromethylsulfanyl)benzamide

C13H13F3N4OS — CID 166817392

IUPAC3-ethyl-N-(1H-1,2,4-triazol-5-ylmethyl)-5-(trifluoromethylsulfanyl)benzamide
SMILESCCc1cc(SC(F)(F)F)cc(C(=O)NCc2ncn[nH]2)c1
InChIInChI=1S/C13H13F3N4OS/c1-2-8-3-9(5-10(4-8)22-13(14,15)16)12(21)17-6-11-18-7-19-20-11/h3-5,7H,2,6H2,1H3,(H,17,21)(H,18,19,20)
InChIKeyDVSYTQNDHLUWGH-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.91
Rot. Bonds5

About 3-ethyl-N-(1H-1,2,4-triazol-5-ylmethyl)-5-(trifluoromethylsulfanyl)benzamide

3-ethyl-N-(1H-1,2,4-triazol-5-ylmethyl)-5-(trifluoromethylsulfanyl)benzamide (PubChem CID 166817392) has the molecular formula C13H13F3N4OS and a molecular weight of 330.34 g/mol. Its IUPAC name is 3-ethyl-N-(1H-1,2,4-triazol-5-ylmethyl)-5-(trifluoromethylsulfanyl)benzamide.

Molecular Properties

Compound Name3-ethyl-N-(1H-1,2,4-triazol-5-ylmethyl)-5-(trifluoromethylsulfanyl)benzamide
PubChem CID166817392
Molecular FormulaC13H13F3N4OS
Molecular Weight330.34 g/mol
Exact Mass330.08
IUPAC Name3-ethyl-N-(1H-1,2,4-triazol-5-ylmethyl)-5-(trifluoromethylsulfanyl)benzamide
SMILESCCc1cc(SC(F)(F)F)cc(C(=O)NCc2ncn[nH]2)c1
InChIInChI=1S/C13H13F3N4OS/c1-2-8-3-9(5-10(4-8)22-13(14,15)16)12(21)17-6-11-18-7-19-20-11/h3-5,7H,2,6H2,1H3,(H,17,21)(H,18,19,20)
InChIKeyDVSYTQNDHLUWGH-UHFFFAOYSA-N
XLogP2.91
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-(1H-1,2,4-triazol-5-ylmethyl)-5-(trifluoromethylsulfanyl)benzamide?
The IUPAC name of 3-ethyl-N-(1H-1,2,4-triazol-5-ylmethyl)-5-(trifluoromethylsulfanyl)benzamide (CID 166817392) is 3-ethyl-N-(1H-1,2,4-triazol-5-ylmethyl)-5-(trifluoromethylsulfanyl)benzamide.
What is the SMILES notation for 3-ethyl-N-(1H-1,2,4-triazol-5-ylmethyl)-5-(trifluoromethylsulfanyl)benzamide?
The canonical SMILES for 3-ethyl-N-(1H-1,2,4-triazol-5-ylmethyl)-5-(trifluoromethylsulfanyl)benzamide is CCc1cc(SC(F)(F)F)cc(C(=O)NCc2ncn[nH]2)c1.
What is the InChIKey of 3-ethyl-N-(1H-1,2,4-triazol-5-ylmethyl)-5-(trifluoromethylsulfanyl)benzamide?
The InChIKey is DVSYTQNDHLUWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4OS/c1-2-8-3-9(5-10(4-8)22-13(14,15)16)12(21)17-6-11-18-7-19-20-11/h3-5,7H,2,6H2,1H3,(H,17,21)(H,18,19,20).
What are the key properties of 3-ethyl-N-(1H-1,2,4-triazol-5-ylmethyl)-5-(trifluoromethylsulfanyl)benzamide?
3-ethyl-N-(1H-1,2,4-triazol-5-ylmethyl)-5-(trifluoromethylsulfanyl)benzamide has a molecular weight of 330.34 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-(1H-1,2,4-triazol-5-ylmethyl)-5-(trifluoromethylsulfanyl)benzamide is sourced from PubChem (CID 166817392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).