2-[(4-tert-butyl-5-pentan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid

C13H23N3O2S — CID 115392429

IUPAC2-[(4-tert-butyl-5-pentan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCCCC(C)c1nnc(SCC(=O)O)n1C(C)(C)C
InChIInChI=1S/C13H23N3O2S/c1-6-7-9(2)11-14-15-12(19-8-10(17)18)16(11)13(3,4)5/h9H,6-8H2,1-5H3,(H,17,18)
InChIKeyYAJGPQFYEOPGFI-UHFFFAOYSA-N
MW285.41 g/mol
LogP3.11
Rot. Bonds6

About 2-[(4-tert-butyl-5-pentan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid

2-[(4-tert-butyl-5-pentan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (PubChem CID 115392429) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 2-[(4-tert-butyl-5-pentan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-tert-butyl-5-pentan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
PubChem CID115392429
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name2-[(4-tert-butyl-5-pentan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCCCC(C)c1nnc(SCC(=O)O)n1C(C)(C)C
InChIInChI=1S/C13H23N3O2S/c1-6-7-9(2)11-14-15-12(19-8-10(17)18)16(11)13(3,4)5/h9H,6-8H2,1-5H3,(H,17,18)
InChIKeyYAJGPQFYEOPGFI-UHFFFAOYSA-N
XLogP3.11
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

2-[(4-tert-butyl-5-heptyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115392384
2-[[4-tert-butyl-5-(2,2-dimethylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300709
2-[[5-[(1S)-1-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393003
2-[[5-[(1S)-1-hydroxyethyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392786
2-[[4-tert-butyl-5-(2-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103020872
2-[[4-tert-butyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392302
2-[[4-(2-methylbutan-2-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075321
2-[[5-(3-bicyclo[3.1.0]hexanyl)-4-tert-butyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392382
2-[[5-methyl-4-(2-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075325
2-[[4-tert-butyl-5-(2,2,3,3-tetramethylcyclopropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392380
2-[[4-ethyl-5-(3-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392567
2-[(4-octyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115569089

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butyl-5-pentan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(4-tert-butyl-5-pentan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (CID 115392429) is 2-[(4-tert-butyl-5-pentan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-tert-butyl-5-pentan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(4-tert-butyl-5-pentan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is CCCC(C)c1nnc(SCC(=O)O)n1C(C)(C)C.
What is the InChIKey of 2-[(4-tert-butyl-5-pentan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The InChIKey is YAJGPQFYEOPGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-6-7-9(2)11-14-15-12(19-8-10(17)18)16(11)13(3,4)5/h9H,6-8H2,1-5H3,(H,17,18).
What are the key properties of 2-[(4-tert-butyl-5-pentan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
2-[(4-tert-butyl-5-pentan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid has a molecular weight of 285.41 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butyl-5-pentan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 115392429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).