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

C14H9ClFN3O3S — CID 118480104

IUPAC2-[[5-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2ccc(-c3ccc(F)c(Cl)c3)o2)n1
InChIInChI=1S/C14H9ClFN3O3S/c15-8-5-7(1-2-9(8)16)10-3-4-11(22-10)13-17-14(19-18-13)23-6-12(20)21/h1-5H,6H2,(H,20,21)(H,17,18,19)
InChIKeyCBIJKMASHNOCHD-UHFFFAOYSA-N
MW353.76 g/mol
LogP3.70
Rot. Bonds5

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

2-[[5-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 118480104) has the molecular formula C14H9ClFN3O3S and a molecular weight of 353.76 g/mol. Its IUPAC name is 2-[[5-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID118480104
Molecular FormulaC14H9ClFN3O3S
Molecular Weight353.76 g/mol
Exact Mass353.00
IUPAC Name2-[[5-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2ccc(-c3ccc(F)c(Cl)c3)o2)n1
InChIInChI=1S/C14H9ClFN3O3S/c15-8-5-7(1-2-9(8)16)10-3-4-11(22-10)13-17-14(19-18-13)23-6-12(20)21/h1-5H,6H2,(H,20,21)(H,17,18,19)
InChIKeyCBIJKMASHNOCHD-UHFFFAOYSA-N
XLogP3.70
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.76
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 118480104) is 2-[[5-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1n[nH]c(-c2ccc(-c3ccc(F)c(Cl)c3)o2)n1.
What is the InChIKey of 2-[[5-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is CBIJKMASHNOCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFN3O3S/c15-8-5-7(1-2-9(8)16)10-3-4-11(22-10)13-17-14(19-18-13)23-6-12(20)21/h1-5H,6H2,(H,20,21)(H,17,18,19).
What are the key properties of 2-[[5-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 353.76 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 118480104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).