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

C15H25N3O2S — CID 29074587

IUPAC2-[(4-cyclooctyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCCCc1nnc(SCC(=O)O)n1C1CCCCCCC1
InChIInChI=1S/C15H25N3O2S/c1-2-8-13-16-17-15(21-11-14(19)20)18(13)12-9-6-4-3-5-7-10-12/h12H,2-11H2,1H3,(H,19,20)
InChIKeyCOIREFYDKFLYBO-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.69
Rot. Bonds6

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

2-[(4-cyclooctyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (PubChem CID 29074587) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-[(4-cyclooctyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-cyclooctyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
PubChem CID29074587
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name2-[(4-cyclooctyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCCCc1nnc(SCC(=O)O)n1C1CCCCCCC1
InChIInChI=1S/C15H25N3O2S/c1-2-8-13-16-17-15(21-11-14(19)20)18(13)12-9-6-4-3-5-7-10-12/h12H,2-11H2,1H3,(H,19,20)
InChIKeyCOIREFYDKFLYBO-UHFFFAOYSA-N
XLogP3.69
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4-cyclooctyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300697
2-[[4-(2-methylcyclopropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62409577
2-[[4-cyclopropyl-5-(3-hydroxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392156
2-[[4-cyclopropyl-5-(propoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114018422
2-[[4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392092
2-[[4-(2,6-dimethylpiperidin-1-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83017936
2-[[4-(3-cyclopentylpropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106007494
2-[[4-cyclopropyl-5-(2-pyridin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392242
2-[[5-(4-butoxyphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 35399780
2-(1-cyclohexyl-5-ethylimidazol-2-yl)sulfanylacetic acid
CID 81337465
2-[[5-(cycloheptylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114458290
2-[[4-(cyclohexylmethyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43371621

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclooctyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(4-cyclooctyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (CID 29074587) is 2-[(4-cyclooctyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-cyclooctyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(4-cyclooctyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is CCCc1nnc(SCC(=O)O)n1C1CCCCCCC1.
What is the InChIKey of 2-[(4-cyclooctyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The InChIKey is COIREFYDKFLYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-2-8-13-16-17-15(21-11-14(19)20)18(13)12-9-6-4-3-5-7-10-12/h12H,2-11H2,1H3,(H,19,20).
What are the key properties of 2-[(4-cyclooctyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
2-[(4-cyclooctyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid has a molecular weight of 311.45 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclooctyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 29074587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).