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

C13H13ClFN3O2S — CID 115392825

IUPAC2-[[5-(4-chloro-2-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCn1c(SCC(=O)O)nnc1-c1ccc(Cl)cc1F
InChIInChI=1S/C13H13ClFN3O2S/c1-2-5-18-12(9-4-3-8(14)6-10(9)15)16-17-13(18)21-7-11(19)20/h3-4,6H,2,5,7H2,1H3,(H,19,20)
InChIKeyGPNWBXSVTZSXMB-UHFFFAOYSA-N
MW329.78 g/mol
LogP3.32
Rot. Bonds6

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

2-[[5-(4-chloro-2-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115392825) has the molecular formula C13H13ClFN3O2S and a molecular weight of 329.78 g/mol. Its IUPAC name is 2-[[5-(4-chloro-2-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(4-chloro-2-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID115392825
Molecular FormulaC13H13ClFN3O2S
Molecular Weight329.78 g/mol
Exact Mass329.04
IUPAC Name2-[[5-(4-chloro-2-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCn1c(SCC(=O)O)nnc1-c1ccc(Cl)cc1F
InChIInChI=1S/C13H13ClFN3O2S/c1-2-5-18-12(9-4-3-8(14)6-10(9)15)16-17-13(18)21-7-11(19)20/h3-4,6H,2,5,7H2,1H3,(H,19,20)
InChIKeyGPNWBXSVTZSXMB-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[[5-(2-chloro-4-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392740
2-[[5-(2-chloro-5-hydroxyphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106502417
2-[[5-(2,3-difluorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392828
2-[[5-(3-chloro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107097508
2-[[5-(3,5-difluorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392773
2-[[5-(3-bromo-2-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107954393
2-[[5-(2-bromophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392815
2-[[5-(2,5-difluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392456
2-[[5-(4-chloro-2-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113431633
2-[[5-(4-chloro-2-methylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114028037
2-[[5-(2,5-dibromothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107963293
2-[[5-(5-methyl-1H-pyrazol-4-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392753

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chloro-2-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(4-chloro-2-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115392825) is 2-[[5-(4-chloro-2-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(4-chloro-2-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(4-chloro-2-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCCn1c(SCC(=O)O)nnc1-c1ccc(Cl)cc1F.
What is the InChIKey of 2-[[5-(4-chloro-2-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is GPNWBXSVTZSXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O2S/c1-2-5-18-12(9-4-3-8(14)6-10(9)15)16-17-13(18)21-7-11(19)20/h3-4,6H,2,5,7H2,1H3,(H,19,20).
What are the key properties of 2-[[5-(4-chloro-2-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(4-chloro-2-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 329.78 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chloro-2-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115392825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).