2-[[5-(3,4-difluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C10H7F2N3O2S — CID 43342240

IUPAC2-[[5-(3,4-difluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C10H7F2N3O2S/c11-6-2-1-5(3-7(6)12)9-13-10(15-14-9)18-4-8(16)17/h1-3H,4H2,(H,16,17)(H,13,14,15)
InChIKeyHQWTVGQYWWMZCX-UHFFFAOYSA-N
MW271.25 g/mol
LogP1.93
Rot. Bonds4

About 2-[[5-(3,4-difluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(3,4-difluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 43342240) has the molecular formula C10H7F2N3O2S and a molecular weight of 271.25 g/mol. Its IUPAC name is 2-[[5-(3,4-difluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(3,4-difluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID43342240
Molecular FormulaC10H7F2N3O2S
Molecular Weight271.25 g/mol
Exact Mass271.02
IUPAC Name2-[[5-(3,4-difluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C10H7F2N3O2S/c11-6-2-1-5(3-7(6)12)9-13-10(15-14-9)18-4-8(16)17/h1-3H,4H2,(H,16,17)(H,13,14,15)
InChIKeyHQWTVGQYWWMZCX-UHFFFAOYSA-N
XLogP1.93
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-difluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(3,4-difluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 43342240) is 2-[[5-(3,4-difluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(3,4-difluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(3,4-difluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1n[nH]c(-c2ccc(F)c(F)c2)n1.
What is the InChIKey of 2-[[5-(3,4-difluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is HQWTVGQYWWMZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2N3O2S/c11-6-2-1-5(3-7(6)12)9-13-10(15-14-9)18-4-8(16)17/h1-3H,4H2,(H,16,17)(H,13,14,15).
What are the key properties of 2-[[5-(3,4-difluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(3,4-difluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 271.25 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4-difluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 43342240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).