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

C12H19N3O2S — CID 114111583

IUPAC2-[[4-(2-cyclopropylpropan-2-yl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1C(C)(C)C1CC1
InChIInChI=1S/C12H19N3O2S/c1-4-9-13-14-11(18-7-10(16)17)15(9)12(2,3)8-5-6-8/h8H,4-7H2,1-3H3,(H,16,17)
InChIKeyRKYBITMWLMWIDT-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.16
Rot. Bonds6

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

2-[[4-(2-cyclopropylpropan-2-yl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 114111583) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-[[4-(2-cyclopropylpropan-2-yl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-cyclopropylpropan-2-yl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID114111583
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name2-[[4-(2-cyclopropylpropan-2-yl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1C(C)(C)C1CC1
InChIInChI=1S/C12H19N3O2S/c1-4-9-13-14-11(18-7-10(16)17)15(9)12(2,3)8-5-6-8/h8H,4-7H2,1-3H3,(H,16,17)
InChIKeyRKYBITMWLMWIDT-UHFFFAOYSA-N
XLogP2.16
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[[4-tert-butyl-5-(cyclopentylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392344
2-[[4-(cyclohexylmethyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43371621
2-[[4-(2-methylbutan-2-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075321
2-[[4-tert-butyl-5-(2,2-dimethylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300709
2-[[5-cyclopropyl-4-(3-ethylpentan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 65038835
2-[[4-(dimethylamino)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83017829
2-[[4-tert-butyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392302
2-[[4-tert-butyl-5-(3-ethoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392335
2-[(4-tert-butyl-5-heptyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115392384
2-[[5-ethyl-4-(2-methoxy-2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104762961
2-[[5-methyl-4-(2-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075325
2-[[5-ethyl-4-(3-ethyl-2-methylcyclopentyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64916827

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-cyclopropylpropan-2-yl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(2-cyclopropylpropan-2-yl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 114111583) is 2-[[4-(2-cyclopropylpropan-2-yl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(2-cyclopropylpropan-2-yl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(2-cyclopropylpropan-2-yl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCc1nnc(SCC(=O)O)n1C(C)(C)C1CC1.
What is the InChIKey of 2-[[4-(2-cyclopropylpropan-2-yl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is RKYBITMWLMWIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-4-9-13-14-11(18-7-10(16)17)15(9)12(2,3)8-5-6-8/h8H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 2-[[4-(2-cyclopropylpropan-2-yl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(2-cyclopropylpropan-2-yl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 269.37 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-cyclopropylpropan-2-yl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 114111583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).