2-[[5-(difluoromethyl)-4-(2-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C17H15F2N3O2S — CID 142784671

IUPAC2-[[5-(difluoromethyl)-4-(2-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1ccc2ccccc2c1-n1c(SCC(=O)O)nnc1C(F)F
InChIInChI=1S/C17H15F2N3O2S/c1-2-10-7-8-11-5-3-4-6-12(11)14(10)22-16(15(18)19)20-21-17(22)25-9-13(23)24/h3-8,15H,2,9H2,1H3,(H,23,24)
InChIKeyZIJWZUJJKJUAGO-UHFFFAOYSA-N
MW363.39 g/mol
LogP4.10
Rot. Bonds6

About 2-[[5-(difluoromethyl)-4-(2-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(difluoromethyl)-4-(2-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 142784671) has the molecular formula C17H15F2N3O2S and a molecular weight of 363.39 g/mol. Its IUPAC name is 2-[[5-(difluoromethyl)-4-(2-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(difluoromethyl)-4-(2-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID142784671
Molecular FormulaC17H15F2N3O2S
Molecular Weight363.39 g/mol
Exact Mass363.09
IUPAC Name2-[[5-(difluoromethyl)-4-(2-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1ccc2ccccc2c1-n1c(SCC(=O)O)nnc1C(F)F
InChIInChI=1S/C17H15F2N3O2S/c1-2-10-7-8-11-5-3-4-6-12(11)14(10)22-16(15(18)19)20-21-17(22)25-9-13(23)24/h3-8,15H,2,9H2,1H3,(H,23,24)
InChIKeyZIJWZUJJKJUAGO-UHFFFAOYSA-N
XLogP4.10
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(difluoromethyl)-4-(2-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[(5-pentan-3-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115391738
2-[[5-[(1R)-1-methoxypropyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 95122986
2-[(5-benzhydryl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 56702198
2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 39398041
2-[[4-(2-bromophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075691
2-[[5-bromo-4-(4-butan-2-ylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 139333780
2-[[5-[(1S)-1-methoxyethyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 95147754
2-[[5-methyl-4-(4-methylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 58491085
2-[[5-ethyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074224
2-[[4-[2-(difluoromethoxy)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43329091
2-[[4-[2-(dimethylamino)phenyl]-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106760201
2-[[5-[(1S)-1-amino-2-phenylethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 23823415

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(difluoromethyl)-4-(2-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(difluoromethyl)-4-(2-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 142784671) is 2-[[5-(difluoromethyl)-4-(2-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(difluoromethyl)-4-(2-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(difluoromethyl)-4-(2-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCc1ccc2ccccc2c1-n1c(SCC(=O)O)nnc1C(F)F.
What is the InChIKey of 2-[[5-(difluoromethyl)-4-(2-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is ZIJWZUJJKJUAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O2S/c1-2-10-7-8-11-5-3-4-6-12(11)14(10)22-16(15(18)19)20-21-17(22)25-9-13(23)24/h3-8,15H,2,9H2,1H3,(H,23,24).
What are the key properties of 2-[[5-(difluoromethyl)-4-(2-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(difluoromethyl)-4-(2-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 363.39 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(difluoromethyl)-4-(2-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 142784671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).