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

C18H16FN3O3S — CID 1154740

IUPAC2-[[4-(4-fluorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccccc1OCc1nnc(SCC(=O)O)n1-c1ccc(F)cc1
InChIInChI=1S/C18H16FN3O3S/c1-12-4-2-3-5-15(12)25-10-16-20-21-18(26-11-17(23)24)22(16)14-8-6-13(19)7-9-14/h2-9H,10-11H2,1H3,(H,23,24)
InChIKeyMYWVKPRLEJXEKY-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.47
Rot. Bonds7

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

2-[[4-(4-fluorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 1154740) has the molecular formula C18H16FN3O3S and a molecular weight of 373.41 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID1154740
Molecular FormulaC18H16FN3O3S
Molecular Weight373.41 g/mol
Exact Mass373.09
IUPAC Name2-[[4-(4-fluorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccccc1OCc1nnc(SCC(=O)O)n1-c1ccc(F)cc1
InChIInChI=1S/C18H16FN3O3S/c1-12-4-2-3-5-15(12)25-10-16-20-21-18(26-11-17(23)24)22(16)14-8-6-13(19)7-9-14/h2-9H,10-11H2,1H3,(H,23,24)
InChIKeyMYWVKPRLEJXEKY-UHFFFAOYSA-N
XLogP3.47
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(4-fluorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 1154751
N-[2-(4-fluorophenyl)ethyl]-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 37284662
N-methyl-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154747
2-[[2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
CID 8889150
1-(azepan-1-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 34246908
1-(4-fluorophenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1301447
N-(2-fluoro-4-methylphenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35605936
2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1136420
1-(2,6-dimethylmorpholin-4-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42978245
4-[[2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 2525014
N-(2-ethyl-6-methylphenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 29383219
N-methyl-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 37284673

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(4-fluorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 1154740) is 2-[[4-(4-fluorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1ccccc1OCc1nnc(SCC(=O)O)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is MYWVKPRLEJXEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3S/c1-12-4-2-3-5-15(12)25-10-16-20-21-18(26-11-17(23)24)22(16)14-8-6-13(19)7-9-14/h2-9H,10-11H2,1H3,(H,23,24).
What are the key properties of 2-[[4-(4-fluorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(4-fluorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 373.41 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 1154740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).