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

C16H21N3O3S — CID 53263357

IUPAC2-[[5-[3-(4-ethylphenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1ccc(OCCCc2nnc(SCC(=O)O)n2C)cc1
InChIInChI=1S/C16H21N3O3S/c1-3-12-6-8-13(9-7-12)22-10-4-5-14-17-18-16(19(14)2)23-11-15(20)21/h6-9H,3-5,10-11H2,1-2H3,(H,20,21)
InChIKeyGHRCBHKMXVUUEM-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.57
Rot. Bonds9

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

2-[[5-[3-(4-ethylphenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 53263357) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-[[5-[3-(4-ethylphenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[3-(4-ethylphenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID53263357
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name2-[[5-[3-(4-ethylphenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1ccc(OCCCc2nnc(SCC(=O)O)n2C)cc1
InChIInChI=1S/C16H21N3O3S/c1-3-12-6-8-13(9-7-12)22-10-4-5-14-17-18-16(19(14)2)23-11-15(20)21/h6-9H,3-5,10-11H2,1-2H3,(H,20,21)
InChIKeyGHRCBHKMXVUUEM-UHFFFAOYSA-N
XLogP2.57
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.57
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

2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 865042
2-[[5-(4-hydroxybutyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392944
2-[[5-[3-(2-bromo-4-propan-2-ylphenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263696
4-[[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 126339069
2-[[5-[3-(4-propan-2-ylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263733
N-cyclopropyl-2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17268917
N-(4-ethylphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633540
2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 19632129
2-[[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 17305026
3-[(4-ethylphenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19632068
3-[2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid
CID 23010084
3-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylpropanamide
CID 3917837

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(4-ethylphenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[3-(4-ethylphenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 53263357) is 2-[[5-[3-(4-ethylphenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[3-(4-ethylphenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[3-(4-ethylphenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCc1ccc(OCCCc2nnc(SCC(=O)O)n2C)cc1.
What is the InChIKey of 2-[[5-[3-(4-ethylphenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is GHRCBHKMXVUUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-3-12-6-8-13(9-7-12)22-10-4-5-14-17-18-16(19(14)2)23-11-15(20)21/h6-9H,3-5,10-11H2,1-2H3,(H,20,21).
What are the key properties of 2-[[5-[3-(4-ethylphenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[3-(4-ethylphenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 335.43 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(4-ethylphenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 53263357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).