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

C13H11BrFN3O2S — CID 65436380

IUPAC2-[[4-(4-bromo-3-fluorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(C2CC2)n1-c1ccc(Br)c(F)c1
InChIInChI=1S/C13H11BrFN3O2S/c14-9-4-3-8(5-10(9)15)18-12(7-1-2-7)16-17-13(18)21-6-11(19)20/h3-5,7H,1-2,6H2,(H,19,20)
InChIKeyMLVFYNAYURPZRQ-UHFFFAOYSA-N
MW372.22 g/mol
LogP3.22
Rot. Bonds5

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

2-[[4-(4-bromo-3-fluorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 65436380) has the molecular formula C13H11BrFN3O2S and a molecular weight of 372.22 g/mol. Its IUPAC name is 2-[[4-(4-bromo-3-fluorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(4-bromo-3-fluorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID65436380
Molecular FormulaC13H11BrFN3O2S
Molecular Weight372.22 g/mol
Exact Mass370.97
IUPAC Name2-[[4-(4-bromo-3-fluorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(C2CC2)n1-c1ccc(Br)c(F)c1
InChIInChI=1S/C13H11BrFN3O2S/c14-9-4-3-8(5-10(9)15)18-12(7-1-2-7)16-17-13(18)21-6-11(19)20/h3-5,7H,1-2,6H2,(H,19,20)
InChIKeyMLVFYNAYURPZRQ-UHFFFAOYSA-N
XLogP3.22
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-bromo-3-fluorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(4-bromo-3-fluorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 65436380) is 2-[[4-(4-bromo-3-fluorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(4-bromo-3-fluorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(4-bromo-3-fluorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(C2CC2)n1-c1ccc(Br)c(F)c1.
What is the InChIKey of 2-[[4-(4-bromo-3-fluorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is MLVFYNAYURPZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN3O2S/c14-9-4-3-8(5-10(9)15)18-12(7-1-2-7)16-17-13(18)21-6-11(19)20/h3-5,7H,1-2,6H2,(H,19,20).
What are the key properties of 2-[[4-(4-bromo-3-fluorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(4-bromo-3-fluorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 372.22 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-bromo-3-fluorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 65436380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).