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

C13H23N3O3S — CID 107816841

IUPAC2-[[4-(2-ethylhexyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCCC(CC)Cn1c(CO)nnc1SCC(=O)O
InChIInChI=1S/C13H23N3O3S/c1-3-5-6-10(4-2)7-16-11(8-17)14-15-13(16)20-9-12(18)19/h10,17H,3-9H2,1-2H3,(H,18,19)
InChIKeyLKKUVQFAGXGIKL-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.16
Rot. Bonds10

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

2-[[4-(2-ethylhexyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 107816841) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-[[4-(2-ethylhexyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-ethylhexyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID107816841
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Name2-[[4-(2-ethylhexyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCCC(CC)Cn1c(CO)nnc1SCC(=O)O
InChIInChI=1S/C13H23N3O3S/c1-3-5-6-10(4-2)7-16-11(8-17)14-15-13(16)20-9-12(18)19/h10,17H,3-9H2,1-2H3,(H,18,19)
InChIKeyLKKUVQFAGXGIKL-UHFFFAOYSA-N
XLogP2.16
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(2-ethylhexyl)-5-(hydroxymethyl)-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-ethyl-4-(2-ethylhexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107816840
2-[[4-(2-ethylhexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107816843
2-[[5-(hydroxymethyl)-4-(5-methylhexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113287658
2-[[4-(2-methylpropyl)-5-pentyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300891
2-[[4-(2,3-dimethylbutyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64597798
2-[1-(2-ethylhexyl)imidazol-2-yl]sulfanylacetic acid
CID 114004311
2-[[5-(4-hydroxybutyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393140
2-[[4-(2-methyl-3-methylsulfanylpropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63958004
2-[[4-(2-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 102699271
2-[(5-methyl-4-pentyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 29074632
2-[[4-ethyl-5-(2-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114875273
[5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
CID 22938543

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-ethylhexyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(2-ethylhexyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 107816841) is 2-[[4-(2-ethylhexyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(2-ethylhexyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(2-ethylhexyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCCCC(CC)Cn1c(CO)nnc1SCC(=O)O.
What is the InChIKey of 2-[[4-(2-ethylhexyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is LKKUVQFAGXGIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-3-5-6-10(4-2)7-16-11(8-17)14-15-13(16)20-9-12(18)19/h10,17H,3-9H2,1-2H3,(H,18,19).
What are the key properties of 2-[[4-(2-ethylhexyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(2-ethylhexyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 301.41 g/mol, XLogP of 2.16, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-ethylhexyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 107816841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).