2-[[4-phenyl-5-[2-(4-propan-2-yloxyphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C21H23N3O3S — CID 2219931

IUPAC2-[[4-phenyl-5-[2-(4-propan-2-yloxyphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)Oc1ccc(CCc2nnc(SCC(=O)O)n2-c2ccccc2)cc1
InChIInChI=1S/C21H23N3O3S/c1-15(2)27-18-11-8-16(9-12-18)10-13-19-22-23-21(28-14-20(25)26)24(19)17-6-4-3-5-7-17/h3-9,11-12,15H,10,13-14H2,1-2H3,(H,25,26)
InChIKeyOVJBJCINLQCRMQ-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.02
Rot. Bonds9

About 2-[[4-phenyl-5-[2-(4-propan-2-yloxyphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-phenyl-5-[2-(4-propan-2-yloxyphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 2219931) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[[4-phenyl-5-[2-(4-propan-2-yloxyphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-phenyl-5-[2-(4-propan-2-yloxyphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID2219931
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name2-[[4-phenyl-5-[2-(4-propan-2-yloxyphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)Oc1ccc(CCc2nnc(SCC(=O)O)n2-c2ccccc2)cc1
InChIInChI=1S/C21H23N3O3S/c1-15(2)27-18-11-8-16(9-12-18)10-13-19-22-23-21(28-14-20(25)26)24(19)17-6-4-3-5-7-17/h3-9,11-12,15H,10,13-14H2,1-2H3,(H,25,26)
InChIKeyOVJBJCINLQCRMQ-UHFFFAOYSA-N
XLogP4.02
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-phenyl-5-[2-(4-propan-2-yloxyphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-((5-(phenoxymethyl)-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid
CID 373871
3-(Benzylthio)-5-(phenoxymethyl)-4-phenyl-4H-1,2,4-triazole
CID 1162727
3-{[5-(4-methoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}propanoic acid
CID 1299483
3-(4-Phenyl-5-m-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-propionic acid
CID 1163879
3-Methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole
CID 2951933
2-(5-Phenoxymethyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-propionic acid
CID 3144281
2-[5-(4-Chloro-3-methyl-phenoxymethyl)-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-propionic acid
CID 3168527
N-(4-methoxyphenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3140955
2-((5-((2-methylphenoxy)methyl)-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid
CID 1076906
2-[4-(3-Methoxy-phenyl)-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 644515
2-[[4-(3-Methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]thio]acetic acid
CID 645060
2-[4-(2-Ethoxy-phenyl)-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 647755

Frequently Asked Questions

What is the IUPAC name of 2-[[4-phenyl-5-[2-(4-propan-2-yloxyphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-phenyl-5-[2-(4-propan-2-yloxyphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 2219931) is 2-[[4-phenyl-5-[2-(4-propan-2-yloxyphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-phenyl-5-[2-(4-propan-2-yloxyphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-phenyl-5-[2-(4-propan-2-yloxyphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(C)Oc1ccc(CCc2nnc(SCC(=O)O)n2-c2ccccc2)cc1.
What is the InChIKey of 2-[[4-phenyl-5-[2-(4-propan-2-yloxyphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is OVJBJCINLQCRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-15(2)27-18-11-8-16(9-12-18)10-13-19-22-23-21(28-14-20(25)26)24(19)17-6-4-3-5-7-17/h3-9,11-12,15H,10,13-14H2,1-2H3,(H,25,26).
What are the key properties of 2-[[4-phenyl-5-[2-(4-propan-2-yloxyphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-phenyl-5-[2-(4-propan-2-yloxyphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 397.50 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-phenyl-5-[2-(4-propan-2-yloxyphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 2219931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).