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

C18H17N3O2S — CID 665272

IUPAC3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
SMILESCCn1c(SCc2cccc(C(=O)O)c2)nnc1-c1ccccc1
InChIInChI=1S/C18H17N3O2S/c1-2-21-16(14-8-4-3-5-9-14)19-20-18(21)24-12-13-7-6-10-15(11-13)17(22)23/h3-11H,2,12H2,1H3,(H,22,23)
InChIKeyIWQQTCLOSLKVLN-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.96
Rot. Bonds6

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

3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid (PubChem CID 665272) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
PubChem CID665272
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
SMILESCCn1c(SCc2cccc(C(=O)O)c2)nnc1-c1ccccc1
InChIInChI=1S/C18H17N3O2S/c1-2-21-16(14-8-4-3-5-9-14)19-20-18(21)24-12-13-7-6-10-15(11-13)17(22)23/h3-11H,2,12H2,1H3,(H,22,23)
InChIKeyIWQQTCLOSLKVLN-UHFFFAOYSA-N
XLogP3.96
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-Benzyl-5-m-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 3168784
4''-(3-Butyl-5-tert-butylsulfanyl-[1,2,4]triazol-4-ylmethyl)-biphenyl-2-carboxylic acid
CID 10002423
2-{5-Butyl-4-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-4H-[1,2,4]triazol-3-ylsulfanylmethyl}-benzoic acid
CID 10481968
4''-(3-Butyl-5-methoxycarbonylmethylsulfanyl-[1,2,4]triazol-4-ylmethyl)-biphenyl-2-carboxylic acid
CID 11743916
4-{[(5-benzyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoic acid
CID 900759
1-(3,4-Dihydroxyphenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]ethanone
CID 1400246
3-{[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)thio]methyl}benzoic acid
CID 2223458
4-{(E)-[2-({[4-cyclohexyl-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)hydrazinylidene]methyl}benzoic acid
CID 9611290
2-{(E)-[2-({[4-cyclohexyl-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)hydrazinylidene]methyl}benzoic acid
CID 9657453
2-[4-[[3-[[4-(2-Carboxyphenyl)phenyl]methylsulfanyl]-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid
CID 9938452
2-[[5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]sulfinylmethyl]benzoic acid
CID 10325037
4-[[5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 10436877

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid (CID 665272) is 3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid is CCn1c(SCc2cccc(C(=O)O)c2)nnc1-c1ccccc1.
What is the InChIKey of 3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
The InChIKey is IWQQTCLOSLKVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-2-21-16(14-8-4-3-5-9-14)19-20-18(21)24-12-13-7-6-10-15(11-13)17(22)23/h3-11H,2,12H2,1H3,(H,22,23).
What are the key properties of 3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid has a molecular weight of 339.42 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 665272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).