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

C15H27N3O2S — CID 107816843

IUPAC2-[[4-(2-ethylhexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCCC(CC)Cn1c(SCC(=O)O)nnc1C(C)C
InChIInChI=1S/C15H27N3O2S/c1-5-7-8-12(6-2)9-18-14(11(3)4)16-17-15(18)21-10-13(19)20/h11-12H,5-10H2,1-4H3,(H,19,20)
InChIKeyYYLWISMPNBLTFJ-UHFFFAOYSA-N
MW313.47 g/mol
LogP3.79
Rot. Bonds10

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

2-[[4-(2-ethylhexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 107816843) has the molecular formula C15H27N3O2S and a molecular weight of 313.47 g/mol. Its IUPAC name is 2-[[4-(2-ethylhexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-ethylhexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID107816843
Molecular FormulaC15H27N3O2S
Molecular Weight313.47 g/mol
Exact Mass313.18
IUPAC Name2-[[4-(2-ethylhexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCCC(CC)Cn1c(SCC(=O)O)nnc1C(C)C
InChIInChI=1S/C15H27N3O2S/c1-5-7-8-12(6-2)9-18-14(11(3)4)16-17-15(18)21-10-13(19)20/h11-12H,5-10H2,1-4H3,(H,19,20)
InChIKeyYYLWISMPNBLTFJ-UHFFFAOYSA-N
XLogP3.79
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-ethyl-4-(2-ethylhexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107816840
2-[[4-(2-ethylhexyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107816841
2-[(4-octyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115569089
2-[[5-propan-2-yl-4-(3-propoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 82943754
2-[[5-[(1S)-1-hydroxyethyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392786
2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 654957
2-[[4-[2-(dimethylamino)ethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074361
2-[1-(2-ethylhexyl)imidazol-2-yl]sulfanylacetic acid
CID 114004311
2-[[5-propan-2-yl-4-(2-pyrazol-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61460794
2-[[4-(2-carbamoyloxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83203424
2-[[4-(2-methylpropyl)-5-pentyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300891
2-[[4-[(3-methylcyclopentyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107414219

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-ethylhexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(2-ethylhexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 107816843) is 2-[[4-(2-ethylhexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(2-ethylhexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(2-ethylhexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCCCC(CC)Cn1c(SCC(=O)O)nnc1C(C)C.
What is the InChIKey of 2-[[4-(2-ethylhexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is YYLWISMPNBLTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2S/c1-5-7-8-12(6-2)9-18-14(11(3)4)16-17-15(18)21-10-13(19)20/h11-12H,5-10H2,1-4H3,(H,19,20).
What are the key properties of 2-[[4-(2-ethylhexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(2-ethylhexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 313.47 g/mol, XLogP of 3.79, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-ethylhexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 107816843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).