ethyl 2-[[5-[[3-(trifluoromethyl)benzoyl]amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate

C14H13F3N4O3S — CID 3679287

IUPACethyl 2-[[5-[[3-(trifluoromethyl)benzoyl]amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1n[nH]c(NC(=O)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H13F3N4O3S/c1-2-24-10(22)7-25-13-19-12(20-21-13)18-11(23)8-4-3-5-9(6-8)14(15,16)17/h3-6H,2,7H2,1H3,(H2,18,19,20,21,23)
InChIKeySCVQQDMTLYQKAC-UHFFFAOYSA-N
MW374.34 g/mol
LogP2.73
Rot. Bonds6

About ethyl 2-[[5-[[3-(trifluoromethyl)benzoyl]amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate

ethyl 2-[[5-[[3-(trifluoromethyl)benzoyl]amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 3679287) has the molecular formula C14H13F3N4O3S and a molecular weight of 374.34 g/mol. Its IUPAC name is ethyl 2-[[5-[[3-(trifluoromethyl)benzoyl]amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[[3-(trifluoromethyl)benzoyl]amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID3679287
Molecular FormulaC14H13F3N4O3S
Molecular Weight374.34 g/mol
Exact Mass374.07
IUPAC Nameethyl 2-[[5-[[3-(trifluoromethyl)benzoyl]amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1n[nH]c(NC(=O)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H13F3N4O3S/c1-2-24-10(22)7-25-13-19-12(20-21-13)18-11(23)8-4-3-5-9(6-8)14(15,16)17/h3-6H,2,7H2,1H3,(H2,18,19,20,21,23)
InChIKeySCVQQDMTLYQKAC-UHFFFAOYSA-N
XLogP2.73
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[[3-(trifluoromethyl)benzoyl]amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[[3-(trifluoromethyl)benzoyl]amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 3679287) is ethyl 2-[[5-[[3-(trifluoromethyl)benzoyl]amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[[3-(trifluoromethyl)benzoyl]amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[[3-(trifluoromethyl)benzoyl]amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1n[nH]c(NC(=O)c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of ethyl 2-[[5-[[3-(trifluoromethyl)benzoyl]amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is SCVQQDMTLYQKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O3S/c1-2-24-10(22)7-25-13-19-12(20-21-13)18-11(23)8-4-3-5-9(6-8)14(15,16)17/h3-6H,2,7H2,1H3,(H2,18,19,20,21,23).
What are the key properties of ethyl 2-[[5-[[3-(trifluoromethyl)benzoyl]amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[5-[[3-(trifluoromethyl)benzoyl]amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 374.34 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[[3-(trifluoromethyl)benzoyl]amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 3679287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).