2-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyltetrazol-1-yl]acetic acid

C12H10F3N5O4S — CID 1264043

IUPAC2-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyltetrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nnnc1SCC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H10F3N5O4S/c13-12(14,15)24-8-3-1-7(2-4-8)16-9(21)6-25-11-17-18-19-20(11)5-10(22)23/h1-4H,5-6H2,(H,16,21)(H,22,23)
InChIKeyXGWCZYKFHIPZIU-UHFFFAOYSA-N
MW377.30 g/mol
LogP1.39
Rot. Bonds7

About 2-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyltetrazol-1-yl]acetic acid

2-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyltetrazol-1-yl]acetic acid (PubChem CID 1264043) has the molecular formula C12H10F3N5O4S and a molecular weight of 377.30 g/mol. Its IUPAC name is 2-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyltetrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyltetrazol-1-yl]acetic acid
PubChem CID1264043
Molecular FormulaC12H10F3N5O4S
Molecular Weight377.30 g/mol
Exact Mass377.04
IUPAC Name2-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyltetrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nnnc1SCC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H10F3N5O4S/c13-12(14,15)24-8-3-1-7(2-4-8)16-9(21)6-25-11-17-18-19-20(11)5-10(22)23/h1-4H,5-6H2,(H,16,21)(H,22,23)
InChIKeyXGWCZYKFHIPZIU-UHFFFAOYSA-N
XLogP1.39
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyltetrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyltetrazol-1-yl]acetic acid (CID 1264043) is 2-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyltetrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyltetrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyltetrazol-1-yl]acetic acid is O=C(O)Cn1nnnc1SCC(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyltetrazol-1-yl]acetic acid?
The InChIKey is XGWCZYKFHIPZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N5O4S/c13-12(14,15)24-8-3-1-7(2-4-8)16-9(21)6-25-11-17-18-19-20(11)5-10(22)23/h1-4H,5-6H2,(H,16,21)(H,22,23).
What are the key properties of 2-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyltetrazol-1-yl]acetic acid?
2-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyltetrazol-1-yl]acetic acid has a molecular weight of 377.30 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyltetrazol-1-yl]acetic acid is sourced from PubChem (CID 1264043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).