methyl 5-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate

C10H9F3N4O3S — CID 9273275

IUPACmethyl 5-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nnc(C(F)(F)F)n2N)o1
InChIInChI=1S/C10H9F3N4O3S/c1-19-7(18)6-3-2-5(20-6)4-21-9-16-15-8(17(9)14)10(11,12)13/h2-3H,4,14H2,1H3
InChIKeyLEXBTIFBAOJTQO-UHFFFAOYSA-N
MW322.27 g/mol
LogP1.68
Rot. Bonds4

About methyl 5-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate

methyl 5-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 9273275) has the molecular formula C10H9F3N4O3S and a molecular weight of 322.27 g/mol. Its IUPAC name is methyl 5-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
PubChem CID9273275
Molecular FormulaC10H9F3N4O3S
Molecular Weight322.27 g/mol
Exact Mass322.03
IUPAC Namemethyl 5-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nnc(C(F)(F)F)n2N)o1
InChIInChI=1S/C10H9F3N4O3S/c1-19-7(18)6-3-2-5(20-6)4-21-9-16-15-8(17(9)14)10(11,12)13/h2-3H,4,14H2,1H3
InChIKeyLEXBTIFBAOJTQO-UHFFFAOYSA-N
XLogP1.68
TPSA96.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate (CID 9273275) is methyl 5-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2nnc(C(F)(F)F)n2N)o1.
What is the InChIKey of methyl 5-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is LEXBTIFBAOJTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4O3S/c1-19-7(18)6-3-2-5(20-6)4-21-9-16-15-8(17(9)14)10(11,12)13/h2-3H,4,14H2,1H3.
What are the key properties of methyl 5-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
methyl 5-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 322.27 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 9273275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).