ethyl 2-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]acetate

C14H13F3N4O4S — CID 17420991

IUPACethyl 2-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1C
InChIInChI=1S/C14H13F3N4O4S/c1-3-25-12(22)7-11-18-19-13(20(11)2)26-10-5-4-8(14(15,16)17)6-9(10)21(23)24/h4-6H,3,7H2,1-2H3
InChIKeyRVPLRHAOAAJDOX-UHFFFAOYSA-N
MW390.34 g/mol
LogP3.00
Rot. Bonds6

About ethyl 2-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]acetate

ethyl 2-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]acetate (PubChem CID 17420991) has the molecular formula C14H13F3N4O4S and a molecular weight of 390.34 g/mol. Its IUPAC name is ethyl 2-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]acetate
PubChem CID17420991
Molecular FormulaC14H13F3N4O4S
Molecular Weight390.34 g/mol
Exact Mass390.06
IUPAC Nameethyl 2-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1C
InChIInChI=1S/C14H13F3N4O4S/c1-3-25-12(22)7-11-18-19-13(20(11)2)26-10-5-4-8(14(15,16)17)6-9(10)21(23)24/h4-6H,3,7H2,1-2H3
InChIKeyRVPLRHAOAAJDOX-UHFFFAOYSA-N
XLogP3.00
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.34
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2916371
ethyl 4-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 56772747
ethyl 2-[[5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate
CID 56695396
4-ethyl-3-(2-methylfuran-3-yl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole
CID 24567112
4-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole
CID 2804863
ethyl 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 121216107
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
4-(4-ethylphenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1,2,4-triazole
CID 126104003
4-methyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazole
CID 2569829
butan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2934544
N-[3-[4-(4-iodophenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 3263913
ethyl 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetate
CID 23255854

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]acetate?
The IUPAC name of ethyl 2-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]acetate (CID 17420991) is ethyl 2-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]acetate is CCOC(=O)Cc1nnc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1C.
What is the InChIKey of ethyl 2-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]acetate?
The InChIKey is RVPLRHAOAAJDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O4S/c1-3-25-12(22)7-11-18-19-13(20(11)2)26-10-5-4-8(14(15,16)17)6-9(10)21(23)24/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 2-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]acetate?
ethyl 2-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]acetate has a molecular weight of 390.34 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]acetate is sourced from PubChem (CID 17420991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).