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

C17H15F2N3O2S — CID 46178763

IUPAC2-[[5-(difluoromethyl)-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1ccc(-n2c(SCC(=O)O)nnc2C(F)F)c2ccccc12
InChIInChI=1S/C17H15F2N3O2S/c1-2-10-7-8-13(12-6-4-3-5-11(10)12)22-16(15(18)19)20-21-17(22)25-9-14(23)24/h3-8,15H,2,9H2,1H3,(H,23,24)
InChIKeyWGQFFIXPXAYNMG-UHFFFAOYSA-N
MW363.39 g/mol
LogP4.10
Rot. Bonds6

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

2-[[5-(difluoromethyl)-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 46178763) has the molecular formula C17H15F2N3O2S and a molecular weight of 363.39 g/mol. Its IUPAC name is 2-[[5-(difluoromethyl)-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(difluoromethyl)-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID46178763
Molecular FormulaC17H15F2N3O2S
Molecular Weight363.39 g/mol
Exact Mass363.09
IUPAC Name2-[[5-(difluoromethyl)-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1ccc(-n2c(SCC(=O)O)nnc2C(F)F)c2ccccc12
InChIInChI=1S/C17H15F2N3O2S/c1-2-10-7-8-13(12-6-4-3-5-11(10)12)22-16(15(18)19)20-21-17(22)25-9-14(23)24/h3-8,15H,2,9H2,1H3,(H,23,24)
InChIKeyWGQFFIXPXAYNMG-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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(difluoromethyl)-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(difluoromethyl)-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 46178763) is 2-[[5-(difluoromethyl)-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(difluoromethyl)-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(difluoromethyl)-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCc1ccc(-n2c(SCC(=O)O)nnc2C(F)F)c2ccccc12.
What is the InChIKey of 2-[[5-(difluoromethyl)-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is WGQFFIXPXAYNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O2S/c1-2-10-7-8-13(12-6-4-3-5-11(10)12)22-16(15(18)19)20-21-17(22)25-9-14(23)24/h3-8,15H,2,9H2,1H3,(H,23,24).
What are the key properties of 2-[[5-(difluoromethyl)-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(difluoromethyl)-4-(4-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-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 46178763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).