2-[4-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]triazol-1-yl]acetic acid

C11H7F4N3O2S — CID 162653888

IUPAC2-[4-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CSc2c(F)c(F)cc(F)c2F)nn1
InChIInChI=1S/C11H7F4N3O2S/c12-6-1-7(13)10(15)11(9(6)14)21-4-5-2-18(17-16-5)3-8(19)20/h1-2H,3-4H2,(H,19,20)
InChIKeyNQNATBDPGMYSIU-UHFFFAOYSA-N
MW321.26 g/mol
LogP2.21
Rot. Bonds5

About 2-[4-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]triazol-1-yl]acetic acid

2-[4-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]triazol-1-yl]acetic acid (PubChem CID 162653888) has the molecular formula C11H7F4N3O2S and a molecular weight of 321.26 g/mol. Its IUPAC name is 2-[4-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]triazol-1-yl]acetic acid
PubChem CID162653888
Molecular FormulaC11H7F4N3O2S
Molecular Weight321.26 g/mol
Exact Mass321.02
IUPAC Name2-[4-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CSc2c(F)c(F)cc(F)c2F)nn1
InChIInChI=1S/C11H7F4N3O2S/c12-6-1-7(13)10(15)11(9(6)14)21-4-5-2-18(17-16-5)3-8(19)20/h1-2H,3-4H2,(H,19,20)
InChIKeyNQNATBDPGMYSIU-UHFFFAOYSA-N
XLogP2.21
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]triazol-1-yl]acetic acid (CID 162653888) is 2-[4-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CSc2c(F)c(F)cc(F)c2F)nn1.
What is the InChIKey of 2-[4-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]triazol-1-yl]acetic acid?
The InChIKey is NQNATBDPGMYSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F4N3O2S/c12-6-1-7(13)10(15)11(9(6)14)21-4-5-2-18(17-16-5)3-8(19)20/h1-2H,3-4H2,(H,19,20).
What are the key properties of 2-[4-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]triazol-1-yl]acetic acid?
2-[4-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]triazol-1-yl]acetic acid has a molecular weight of 321.26 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 162653888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).