2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid

C18H17N3O3S — CID 23010096

IUPAC2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid
SMILESCn1c(SCCOc2ccccc2C(=O)O)nnc1-c1ccccc1
InChIInChI=1S/C18H17N3O3S/c1-21-16(13-7-3-2-4-8-13)19-20-18(21)25-12-11-24-15-10-6-5-9-14(15)17(22)23/h2-10H,11-12H2,1H3,(H,22,23)
InChIKeyVDASXJGINJRVQE-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.35
Rot. Bonds7

About 2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid

2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid (PubChem CID 23010096) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid
PubChem CID23010096
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid
SMILESCn1c(SCCOc2ccccc2C(=O)O)nnc1-c1ccccc1
InChIInChI=1S/C18H17N3O3S/c1-21-16(13-7-3-2-4-8-13)19-20-18(21)25-12-11-24-15-10-6-5-9-14(15)17(22)23/h2-10H,11-12H2,1H3,(H,22,23)
InChIKeyVDASXJGINJRVQE-UHFFFAOYSA-N
XLogP3.35
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-5-phenyl-1,2,4-triazole
CID 6495918
4-methyl-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole
CID 78762575
2-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]benzoic acid
CID 43532400
3-ethoxy-4-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzaldehyde
CID 23010097
2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid
CID 23010008
3-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 17395570
2-[2-(1-methylpyrazol-4-yl)sulfanylethoxy]benzoic acid
CID 61384856
1-(2-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7895410
1-(3,4-dimethoxyphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2623192
N,N-dimethyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 134066076
3-(2-chlorophenyl)-4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 7690304
3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-pyridin-2-ylpropanamide
CID 110675581

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid?
The IUPAC name of 2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid (CID 23010096) is 2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid?
The canonical SMILES for 2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid is Cn1c(SCCOc2ccccc2C(=O)O)nnc1-c1ccccc1.
What is the InChIKey of 2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid?
The InChIKey is VDASXJGINJRVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-21-16(13-7-3-2-4-8-13)19-20-18(21)25-12-11-24-15-10-6-5-9-14(15)17(22)23/h2-10H,11-12H2,1H3,(H,22,23).
What are the key properties of 2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid?
2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid has a molecular weight of 355.42 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid is sourced from PubChem (CID 23010096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).