3-[[4-ethyl-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid

C19H18FN3O3S — CID 126391201

IUPAC3-[[4-ethyl-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
SMILESCCn1c(COc2ccccc2F)nnc1SCc1cccc(C(=O)O)c1
InChIInChI=1S/C19H18FN3O3S/c1-2-23-17(11-26-16-9-4-3-8-15(16)20)21-22-19(23)27-12-13-6-5-7-14(10-13)18(24)25/h3-10H,2,11-12H2,1H3,(H,24,25)
InChIKeyWBUMPYYRMKWURK-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.01
Rot. Bonds8

About 3-[[4-ethyl-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid

3-[[4-ethyl-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid (PubChem CID 126391201) has the molecular formula C19H18FN3O3S and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-[[4-ethyl-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-ethyl-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
PubChem CID126391201
Molecular FormulaC19H18FN3O3S
Molecular Weight387.44 g/mol
Exact Mass387.11
IUPAC Name3-[[4-ethyl-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
SMILESCCn1c(COc2ccccc2F)nnc1SCc1cccc(C(=O)O)c1
InChIInChI=1S/C19H18FN3O3S/c1-2-23-17(11-26-16-9-4-3-8-15(16)20)21-22-19(23)27-12-13-6-5-7-14(10-13)18(24)25/h3-10H,2,11-12H2,1H3,(H,24,25)
InChIKeyWBUMPYYRMKWURK-UHFFFAOYSA-N
XLogP4.01
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[4-ethyl-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid with MolForge

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Related Compounds

3-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 8708347
3-[(3-bromophenyl)methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 52889151
3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 2969675
3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-(phenoxymethyl)-1,2,4-triazole
CID 17265036
ethyl 4-[[2-[[4-ethyl-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126390766
3-[[2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 66521845
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazole
CID 17304392
2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 1092782
3-[(3-bromophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 21167052
3-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 2394303
4-[[2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 4543956
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 21166955

Frequently Asked Questions

What is the IUPAC name of 3-[[4-ethyl-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[[4-ethyl-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid (CID 126391201) is 3-[[4-ethyl-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[[4-ethyl-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[[4-ethyl-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid is CCn1c(COc2ccccc2F)nnc1SCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[4-ethyl-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
The InChIKey is WBUMPYYRMKWURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O3S/c1-2-23-17(11-26-16-9-4-3-8-15(16)20)21-22-19(23)27-12-13-6-5-7-14(10-13)18(24)25/h3-10H,2,11-12H2,1H3,(H,24,25).
What are the key properties of 3-[[4-ethyl-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
3-[[4-ethyl-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid has a molecular weight of 387.44 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-ethyl-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 126391201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).