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

C18H17N3O2S — CID 650891

IUPAC2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(Cc2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C18H17N3O2S/c22-17(23)13-24-18-20-19-16(11-14-7-3-1-4-8-14)21(18)12-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,22,23)
InChIKeyOBJZMXWOWNKCCO-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.09
Rot. Bonds7

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

2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (PubChem CID 650891) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
PubChem CID650891
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(Cc2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C18H17N3O2S/c22-17(23)13-24-18-20-19-16(11-14-7-3-1-4-8-14)21(18)12-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,22,23)
InChIKeyOBJZMXWOWNKCCO-UHFFFAOYSA-N
XLogP3.09
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Propan-2-yl 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 4270681
2-[(5-benzyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 1021236
(4-Benzyl-5-m-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 3168784
methyl {[4-ethyl-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetate
CID 3555245
2-{[4-allyl-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 6470018
(4-Allyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 794133
[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]acetic acid
CID 789066
4-Benzyl-3-benzylsulfanyl-5-phenyl-1,2,4-triazole
CID 11360312
2-[[5-(2,4-Dichlorophenyl)-4-(phenylmethyl)-4H-1,2,4-triazol-3-yl]thio]acetic acid
CID 991298
[4-(2-Methoxy-ethyl)-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid isopropyl ester
CID 648206
{[4-allyl-5-(4-tert-butylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid
CID 665249
(5-Benzyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 764336

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (CID 650891) is 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is O=C(O)CSc1nnc(Cc2ccccc2)n1Cc1ccccc1.
What is the InChIKey of 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The InChIKey is OBJZMXWOWNKCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c22-17(23)13-24-18-20-19-16(11-14-7-3-1-4-8-14)21(18)12-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,22,23).
What are the key properties of 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid has a molecular weight of 339.42 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 650891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).