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

C13H13ClFN3O2S — CID 29075764

IUPAC2-[[4-(3-chloro-4-fluorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCc1nnc(SCC(=O)O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H13ClFN3O2S/c1-2-3-11-16-17-13(21-7-12(19)20)18(11)8-4-5-10(15)9(14)6-8/h4-6H,2-3,7H2,1H3,(H,19,20)
InChIKeyUNNWVYAWTGOUNB-UHFFFAOYSA-N
MW329.78 g/mol
LogP3.19
Rot. Bonds6

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

2-[[4-(3-chloro-4-fluorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 29075764) has the molecular formula C13H13ClFN3O2S and a molecular weight of 329.78 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-fluorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(3-chloro-4-fluorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID29075764
Molecular FormulaC13H13ClFN3O2S
Molecular Weight329.78 g/mol
Exact Mass329.04
IUPAC Name2-[[4-(3-chloro-4-fluorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCc1nnc(SCC(=O)O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H13ClFN3O2S/c1-2-3-11-16-17-13(21-7-12(19)20)18(11)8-4-5-10(15)9(14)6-8/h4-6H,2-3,7H2,1H3,(H,19,20)
InChIKeyUNNWVYAWTGOUNB-UHFFFAOYSA-N
XLogP3.19
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 53.19
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-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(3-chloro-4-fluorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 29075764) is 2-[[4-(3-chloro-4-fluorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(3-chloro-4-fluorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(3-chloro-4-fluorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCCc1nnc(SCC(=O)O)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[[4-(3-chloro-4-fluorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is UNNWVYAWTGOUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O2S/c1-2-3-11-16-17-13(21-7-12(19)20)18(11)8-4-5-10(15)9(14)6-8/h4-6H,2-3,7H2,1H3,(H,19,20).
What are the key properties of 2-[[4-(3-chloro-4-fluorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(3-chloro-4-fluorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 329.78 g/mol, XLogP of 3.19, 6 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-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 29075764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).