2-[[4-(2-ethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C12H19N3O2S — CID 54955490

IUPAC2-[[4-(2-ethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCC1CCCCC1n1cnnc1SCC(=O)O
InChIInChI=1S/C12H19N3O2S/c1-2-9-5-3-4-6-10(9)15-8-13-14-12(15)18-7-11(16)17/h8-10H,2-7H2,1H3,(H,16,17)
InChIKeyWEIBAOLQJMLOQM-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.60
Rot. Bonds5

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

2-[[4-(2-ethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 54955490) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-[[4-(2-ethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-ethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID54955490
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name2-[[4-(2-ethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCC1CCCCC1n1cnnc1SCC(=O)O
InChIInChI=1S/C12H19N3O2S/c1-2-9-5-3-4-6-10(9)15-8-13-14-12(15)18-7-11(16)17/h8-10H,2-7H2,1H3,(H,16,17)
InChIKeyWEIBAOLQJMLOQM-UHFFFAOYSA-N
XLogP2.60
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 54955286
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CID 54967354
2-[[4-(1-methylpiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61221298
2-[[4-(2-ethylcyclohexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61469912
2-[[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065460
2-[[4-(6-oxopiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63661778
2-[[5-ethyl-4-(3-ethyl-2-methylcyclopentyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64916827
N-cyclopentyl-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42122810
3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]propanoic acid
CID 60989684
2-[[4-(cyclohexylmethyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43371621
2-[[5-(cycloheptylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114458290
2-(1-cyclopentyl-4-methylimidazol-2-yl)sulfanylacetic acid
CID 81337121

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-ethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(2-ethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 54955490) is 2-[[4-(2-ethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(2-ethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(2-ethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCC1CCCCC1n1cnnc1SCC(=O)O.
What is the InChIKey of 2-[[4-(2-ethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is WEIBAOLQJMLOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-2-9-5-3-4-6-10(9)15-8-13-14-12(15)18-7-11(16)17/h8-10H,2-7H2,1H3,(H,16,17).
What are the key properties of 2-[[4-(2-ethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(2-ethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 269.37 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-ethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 54955490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).