2-[[4-(3-chloro-4-fluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C12H11ClFN3O2S — CID 29075766

IUPAC2-[[4-(3-chloro-4-fluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H11ClFN3O2S/c1-2-10-15-16-12(20-6-11(18)19)17(10)7-3-4-9(14)8(13)5-7/h3-5H,2,6H2,1H3,(H,18,19)
InChIKeyYTXOJFVKRSAKDJ-UHFFFAOYSA-N
MW315.76 g/mol
LogP2.80
Rot. Bonds5

About 2-[[4-(3-chloro-4-fluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-(3-chloro-4-fluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 29075766) has the molecular formula C12H11ClFN3O2S and a molecular weight of 315.76 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-fluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(3-chloro-4-fluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID29075766
Molecular FormulaC12H11ClFN3O2S
Molecular Weight315.76 g/mol
Exact Mass315.02
IUPAC Name2-[[4-(3-chloro-4-fluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H11ClFN3O2S/c1-2-10-15-16-12(20-6-11(18)19)17(10)7-3-4-9(14)8(13)5-7/h3-5H,2,6H2,1H3,(H,18,19)
InChIKeyYTXOJFVKRSAKDJ-UHFFFAOYSA-N
XLogP2.80
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-4-fluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(3-chloro-4-fluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 29075766) is 2-[[4-(3-chloro-4-fluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(3-chloro-4-fluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(3-chloro-4-fluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCc1nnc(SCC(=O)O)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[[4-(3-chloro-4-fluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is YTXOJFVKRSAKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN3O2S/c1-2-10-15-16-12(20-6-11(18)19)17(10)7-3-4-9(14)8(13)5-7/h3-5H,2,6H2,1H3,(H,18,19).
What are the key properties of 2-[[4-(3-chloro-4-fluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(3-chloro-4-fluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 315.76 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloro-4-fluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 29075766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).