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

C11H9ClFN3O2S — CID 61469956

IUPAC2-[[4-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nnc(SCC(=O)O)n1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C11H9ClFN3O2S/c1-6-14-15-11(19-5-10(17)18)16(6)7-2-3-8(12)9(13)4-7/h2-4H,5H2,1H3,(H,17,18)
InChIKeyGIUSNLYSQJMNAP-UHFFFAOYSA-N
MW301.73 g/mol
LogP2.54
Rot. Bonds4

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

2-[[4-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 61469956) has the molecular formula C11H9ClFN3O2S and a molecular weight of 301.73 g/mol. Its IUPAC name is 2-[[4-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID61469956
Molecular FormulaC11H9ClFN3O2S
Molecular Weight301.73 g/mol
Exact Mass301.01
IUPAC Name2-[[4-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nnc(SCC(=O)O)n1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C11H9ClFN3O2S/c1-6-14-15-11(19-5-10(17)18)16(6)7-2-3-8(12)9(13)4-7/h2-4H,5H2,1H3,(H,17,18)
InChIKeyGIUSNLYSQJMNAP-UHFFFAOYSA-N
XLogP2.54
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 61469956) is 2-[[4-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1nnc(SCC(=O)O)n1-c1ccc(Cl)c(F)c1.
What is the InChIKey of 2-[[4-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is GIUSNLYSQJMNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFN3O2S/c1-6-14-15-11(19-5-10(17)18)16(6)7-2-3-8(12)9(13)4-7/h2-4H,5H2,1H3,(H,17,18).
What are the key properties of 2-[[4-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 301.73 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 61469956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).