4-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid

C17H15N3O3S — CID 834174

IUPAC4-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
SMILESCOc1ccccc1-c1nc(SCc2ccc(C(=O)O)cc2)n[nH]1
InChIInChI=1S/C17H15N3O3S/c1-23-14-5-3-2-4-13(14)15-18-17(20-19-15)24-10-11-6-8-12(9-7-11)16(21)22/h2-9H,10H2,1H3,(H,21,22)(H,18,19,20)
InChIKeyOVNTYFIQXSCCBH-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.47
Rot. Bonds6

About 4-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid

4-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid (PubChem CID 834174) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 4-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
PubChem CID834174
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name4-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
SMILESCOc1ccccc1-c1nc(SCc2ccc(C(=O)O)cc2)n[nH]1
InChIInChI=1S/C17H15N3O3S/c1-23-14-5-3-2-4-13(14)15-18-17(20-19-15)24-10-11-6-8-12(9-7-11)16(21)22/h2-9H,10H2,1H3,(H,21,22)(H,18,19,20)
InChIKeyOVNTYFIQXSCCBH-UHFFFAOYSA-N
XLogP3.47
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid with MolForge

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Related Compounds

1-(3,4-dihydroxyphenyl)-2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1314069
2-{[5-(4-Ethoxyphenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-1-phenylethan-1-one
CID 15991477
(E)-4-((4-(2-carboxy-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)vinyl)phenoxy)methyl)benzoic acid
CID 1623173
3-{[5-(2-propoxyphenyl)-4H-1,2,4-triazol-3-yl]thio}propanoic acid
CID 2958771
2-fluoro-N'-[2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 9110092
1-Phenyl-2-{[5-(2-propoxyphenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}ethan-1-one
CID 15991475
[5-(2-Isopropoxy-phenyl)-4H-[1,2,4]triazol-3-yl-sulfanyl]acetic acid
CID 2865041
4-[5-(3,4-Dimethoxy-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl]-benzoic acid
CID 1163958
1-(4-Chlorophenyl)-2-{[5-(2-methoxyphenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}ethan-1-one
CID 14040754
Cambridge id 5835464
CID 818063
4-({[5-(2-furyl)-4H-1,2,4-triazol-3-yl]thio}methyl)benzoic acid
CID 970822
{[5-(2-methoxyphenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid
CID 976866

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid (CID 834174) is 4-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid is COc1ccccc1-c1nc(SCc2ccc(C(=O)O)cc2)n[nH]1.
What is the InChIKey of 4-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
The InChIKey is OVNTYFIQXSCCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-23-14-5-3-2-4-13(14)15-18-17(20-19-15)24-10-11-6-8-12(9-7-11)16(21)22/h2-9H,10H2,1H3,(H,21,22)(H,18,19,20).
What are the key properties of 4-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
4-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid has a molecular weight of 341.39 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 834174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).