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

C10H4F5N3O2S — CID 115564672

IUPAC2-[[4-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nncn1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H4F5N3O2S/c11-4-5(12)7(14)9(8(15)6(4)13)18-2-16-17-10(18)21-1-3(19)20/h2H,1H2,(H,19,20)
InChIKeyPXLTWFQFIDNHNP-UHFFFAOYSA-N
MW325.22 g/mol
LogP2.14
Rot. Bonds4

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

2-[[4-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115564672) has the molecular formula C10H4F5N3O2S and a molecular weight of 325.22 g/mol. Its IUPAC name is 2-[[4-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID115564672
Molecular FormulaC10H4F5N3O2S
Molecular Weight325.22 g/mol
Exact Mass324.99
IUPAC Name2-[[4-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nncn1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H4F5N3O2S/c11-4-5(12)7(14)9(8(15)6(4)13)18-2-16-17-10(18)21-1-3(19)20/h2H,1H2,(H,19,20)
InChIKeyPXLTWFQFIDNHNP-UHFFFAOYSA-N
XLogP2.14
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.22
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065326
2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetic acid
CID 16773551
2-[[4-(4-carbamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065086
N-(2,3,4,5,6-pentafluorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2358275
2-[[4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065120
2-[[4-[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64854975
2-[[4-(6-bromonaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 81266814
2-[[4-(3,4-dicyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107791488
2-[[4-(2-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065222
2-[[4-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106431318
2-[[4-(3-chloro-4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43348171
2-[[4-(4-amino-4-oxobutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60865243

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115564672) is 2-[[4-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nncn1-c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-[[4-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is PXLTWFQFIDNHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F5N3O2S/c11-4-5(12)7(14)9(8(15)6(4)13)18-2-16-17-10(18)21-1-3(19)20/h2H,1H2,(H,19,20).
What are the key properties of 2-[[4-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 325.22 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115564672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).