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

C23H15F6N3O2S — CID 2732002

IUPAC2-[[4-[3,5-bis(trifluoromethyl)phenyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(Cc2cccc3ccccc23)n1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H15F6N3O2S/c24-22(25,26)15-9-16(23(27,28)29)11-17(10-15)32-19(30-31-21(32)35-12-20(33)34)8-14-6-3-5-13-4-1-2-7-18(13)14/h1-7,9-11H,8,12H2,(H,33,34)
InChIKeyKDCFNTWJBWACKH-UHFFFAOYSA-N
MW511.45 g/mol
LogP6.23
Rot. Bonds6

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

2-[[4-[3,5-bis(trifluoromethyl)phenyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 2732002) has the molecular formula C23H15F6N3O2S and a molecular weight of 511.45 g/mol. Its IUPAC name is 2-[[4-[3,5-bis(trifluoromethyl)phenyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[3,5-bis(trifluoromethyl)phenyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID2732002
Molecular FormulaC23H15F6N3O2S
Molecular Weight511.45 g/mol
Exact Mass511.08
IUPAC Name2-[[4-[3,5-bis(trifluoromethyl)phenyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(Cc2cccc3ccccc23)n1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H15F6N3O2S/c24-22(25,26)15-9-16(23(27,28)29)11-17(10-15)32-19(30-31-21(32)35-12-20(33)34)8-14-6-3-5-13-4-1-2-7-18(13)14/h1-7,9-11H,8,12H2,(H,33,34)
InChIKeyKDCFNTWJBWACKH-UHFFFAOYSA-N
XLogP6.23
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.45
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[3,5-bis(trifluoromethyl)phenyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-((4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid
CID 699546
(5-Benzyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 764336
{[5-(4-fluorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}acetic acid
CID 2060540
2-[[5-(3-Methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 865514
2-[[4-(3-Chlorophenyl)-5-naphthalen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71762042
{[5-(3-methylphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}acetic acid
CID 2873952
2-((5-(2-Fluorophenyl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid
CID 2452294
2-[4-phenyl-5-benzyl(1,2,4-triazol-3-ylthio)]-N-[3-(trifluoromethyl)phenyl]ace tamide
CID 995084
3-Benzyl-4-(4-fluorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 1750225
N-(4-fluorophenyl)-2-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2201137
3-{[(4-fluoronaphthalen-1-yl)methyl]sulfanyl}-4,5-diphenyl-4H-1,2,4-triazole
CID 3974581
3-[(4-Fluoronaphthalen-1-yl)methylsulfanyl]-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 4036016

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3,5-bis(trifluoromethyl)phenyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[3,5-bis(trifluoromethyl)phenyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 2732002) is 2-[[4-[3,5-bis(trifluoromethyl)phenyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[3,5-bis(trifluoromethyl)phenyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[3,5-bis(trifluoromethyl)phenyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(Cc2cccc3ccccc23)n1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[4-[3,5-bis(trifluoromethyl)phenyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is KDCFNTWJBWACKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F6N3O2S/c24-22(25,26)15-9-16(23(27,28)29)11-17(10-15)32-19(30-31-21(32)35-12-20(33)34)8-14-6-3-5-13-4-1-2-7-18(13)14/h1-7,9-11H,8,12H2,(H,33,34).
What are the key properties of 2-[[4-[3,5-bis(trifluoromethyl)phenyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[3,5-bis(trifluoromethyl)phenyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 511.45 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3,5-bis(trifluoromethyl)phenyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 2732002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).