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

C13H21N3O2S — CID 113300902

IUPAC2-[[5-cyclopentyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)Cn1c(SCC(=O)O)nnc1C1CCCC1
InChIInChI=1S/C13H21N3O2S/c1-9(2)7-16-12(10-5-3-4-6-10)14-15-13(16)19-8-11(17)18/h9-10H,3-8H2,1-2H3,(H,17,18)
InChIKeyABWIIFOURKMMOO-UHFFFAOYSA-N
MW283.40 g/mol
LogP2.77
Rot. Bonds6

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

2-[[5-cyclopentyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 113300902) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-[[5-cyclopentyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-cyclopentyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID113300902
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name2-[[5-cyclopentyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)Cn1c(SCC(=O)O)nnc1C1CCCC1
InChIInChI=1S/C13H21N3O2S/c1-9(2)7-16-12(10-5-3-4-6-10)14-15-13(16)19-8-11(17)18/h9-10H,3-8H2,1-2H3,(H,17,18)
InChIKeyABWIIFOURKMMOO-UHFFFAOYSA-N
XLogP2.77
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[[5-cyclobutyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300898
2-[[5-cyclopropyl-4-(2,3-dimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64597997
2-[[5-(6-bicyclo[3.1.0]hexanyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393243
2-[(5-cyclohexyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 113300804
2-[[5-(3-methyloxolan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393213
2-[[5-cyclohexyl-4-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 4844811
2-[(5-cyclopropyl-4-octyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115569085
2-[[5-(1-methylcyclopentyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393161
2-[[5-cyclopropyl-4-(3-methylsulfanylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63960382
2-[[5-tert-butyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300901
2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 7907956
2-[[5-(1-methylcyclohexyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106827822

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclopentyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-cyclopentyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 113300902) is 2-[[5-cyclopentyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-cyclopentyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-cyclopentyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(C)Cn1c(SCC(=O)O)nnc1C1CCCC1.
What is the InChIKey of 2-[[5-cyclopentyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is ABWIIFOURKMMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-9(2)7-16-12(10-5-3-4-6-10)14-15-13(16)19-8-11(17)18/h9-10H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[[5-cyclopentyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-cyclopentyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 283.40 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyclopentyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 113300902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).