2-[[5-(2,6-difluoro-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C10H6F2N4O4S — CID 79757966

IUPAC2-[[5-(2,6-difluoro-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2c(F)ccc([N+](=O)[O-])c2F)n1
InChIInChI=1S/C10H6F2N4O4S/c11-4-1-2-5(16(19)20)8(12)7(4)9-13-10(15-14-9)21-3-6(17)18/h1-2H,3H2,(H,17,18)(H,13,14,15)
InChIKeyGFIMAAGYCPAHFI-UHFFFAOYSA-N
MW316.25 g/mol
LogP1.83
Rot. Bonds5

About 2-[[5-(2,6-difluoro-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(2,6-difluoro-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 79757966) has the molecular formula C10H6F2N4O4S and a molecular weight of 316.25 g/mol. Its IUPAC name is 2-[[5-(2,6-difluoro-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2,6-difluoro-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID79757966
Molecular FormulaC10H6F2N4O4S
Molecular Weight316.25 g/mol
Exact Mass316.01
IUPAC Name2-[[5-(2,6-difluoro-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2c(F)ccc([N+](=O)[O-])c2F)n1
InChIInChI=1S/C10H6F2N4O4S/c11-4-1-2-5(16(19)20)8(12)7(4)9-13-10(15-14-9)21-3-6(17)18/h1-2H,3H2,(H,17,18)(H,13,14,15)
InChIKeyGFIMAAGYCPAHFI-UHFFFAOYSA-N
XLogP1.83
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.25
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,6-difluoro-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2,6-difluoro-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 79757966) is 2-[[5-(2,6-difluoro-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2,6-difluoro-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2,6-difluoro-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1n[nH]c(-c2c(F)ccc([N+](=O)[O-])c2F)n1.
What is the InChIKey of 2-[[5-(2,6-difluoro-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is GFIMAAGYCPAHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F2N4O4S/c11-4-1-2-5(16(19)20)8(12)7(4)9-13-10(15-14-9)21-3-6(17)18/h1-2H,3H2,(H,17,18)(H,13,14,15).
What are the key properties of 2-[[5-(2,6-difluoro-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(2,6-difluoro-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 316.25 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,6-difluoro-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 79757966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).