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

C21H16FN3O2S — CID 12674119

IUPAC2-[[4-(4-fluorophenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(Cc2cccc3ccccc23)n1-c1ccc(F)cc1
InChIInChI=1S/C21H16FN3O2S/c22-16-8-10-17(11-9-16)25-19(23-24-21(25)28-13-20(26)27)12-15-6-3-5-14-4-1-2-7-18(14)15/h1-11H,12-13H2,(H,26,27)
InChIKeyVXWAIENQOGVSOP-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.33
Rot. Bonds6

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

2-[[4-(4-fluorophenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 12674119) has the molecular formula C21H16FN3O2S and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID12674119
Molecular FormulaC21H16FN3O2S
Molecular Weight393.44 g/mol
Exact Mass393.09
IUPAC Name2-[[4-(4-fluorophenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(Cc2cccc3ccccc23)n1-c1ccc(F)cc1
InChIInChI=1S/C21H16FN3O2S/c22-16-8-10-17(11-9-16)25-19(23-24-21(25)28-13-20(26)27)12-15-6-3-5-14-4-1-2-7-18(14)15/h1-11H,12-13H2,(H,26,27)
InChIKeyVXWAIENQOGVSOP-UHFFFAOYSA-N
XLogP4.33
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(4-fluorophenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 12674119) is 2-[[4-(4-fluorophenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(Cc2cccc3ccccc23)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is VXWAIENQOGVSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O2S/c22-16-8-10-17(11-9-16)25-19(23-24-21(25)28-13-20(26)27)12-15-6-3-5-14-4-1-2-7-18(14)15/h1-11H,12-13H2,(H,26,27).
What are the key properties of 2-[[4-(4-fluorophenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(4-fluorophenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 393.44 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 12674119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).