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

C12H19N3O3S — CID 114118161

IUPAC2-[[5-ethyl-4-(3-methoxycyclopentyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1C1CCC(OC)C1
InChIInChI=1S/C12H19N3O3S/c1-3-10-13-14-12(19-7-11(16)17)15(10)8-4-5-9(6-8)18-2/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyZOGPAYPYHLFINR-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.76
Rot. Bonds6

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

2-[[5-ethyl-4-(3-methoxycyclopentyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 114118161) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-[[5-ethyl-4-(3-methoxycyclopentyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-ethyl-4-(3-methoxycyclopentyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID114118161
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name2-[[5-ethyl-4-(3-methoxycyclopentyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1C1CCC(OC)C1
InChIInChI=1S/C12H19N3O3S/c1-3-10-13-14-12(19-7-11(16)17)15(10)8-4-5-9(6-8)18-2/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyZOGPAYPYHLFINR-UHFFFAOYSA-N
XLogP1.76
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300697
2-[(4-cyclooctyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 29074587
2-[[5-ethyl-4-(3-ethyl-2-methylcyclopentyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64916827
2-[[4-cyclopropyl-5-(3-hydroxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392156
2-[[4-(cyclohexylmethyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43371621
2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 25473323
2-[[4-(2-methylcyclopropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62409577
2-[[4-(2-cyclopropylpropan-2-yl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114111583
2-[[5-cyclopropyl-4-(3,4-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64741336
2-[[4-cyclopropyl-5-(2-pyridin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392242

Frequently Asked Questions

What is the IUPAC name of 2-[[5-ethyl-4-(3-methoxycyclopentyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-ethyl-4-(3-methoxycyclopentyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 114118161) is 2-[[5-ethyl-4-(3-methoxycyclopentyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-ethyl-4-(3-methoxycyclopentyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-ethyl-4-(3-methoxycyclopentyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCc1nnc(SCC(=O)O)n1C1CCC(OC)C1.
What is the InChIKey of 2-[[5-ethyl-4-(3-methoxycyclopentyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is ZOGPAYPYHLFINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-3-10-13-14-12(19-7-11(16)17)15(10)8-4-5-9(6-8)18-2/h8-9H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 2-[[5-ethyl-4-(3-methoxycyclopentyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-ethyl-4-(3-methoxycyclopentyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 285.37 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-ethyl-4-(3-methoxycyclopentyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 114118161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).