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

C15H25N3O2S — CID 115392380

IUPAC2-[[4-tert-butyl-5-(2,2,3,3-tetramethylcyclopropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)(C)n1c(SCC(=O)O)nnc1C1C(C)(C)C1(C)C
InChIInChI=1S/C15H25N3O2S/c1-13(2,3)18-11(10-14(4,5)15(10,6)7)16-17-12(18)21-8-9(19)20/h10H,8H2,1-7H3,(H,19,20)
InChIKeyMFGFMJKKBGGVKT-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.36
Rot. Bonds4

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

2-[[4-tert-butyl-5-(2,2,3,3-tetramethylcyclopropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115392380) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-[[4-tert-butyl-5-(2,2,3,3-tetramethylcyclopropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-tert-butyl-5-(2,2,3,3-tetramethylcyclopropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID115392380
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name2-[[4-tert-butyl-5-(2,2,3,3-tetramethylcyclopropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)(C)n1c(SCC(=O)O)nnc1C1C(C)(C)C1(C)C
InChIInChI=1S/C15H25N3O2S/c1-13(2,3)18-11(10-14(4,5)15(10,6)7)16-17-12(18)21-8-9(19)20/h10H,8H2,1-7H3,(H,19,20)
InChIKeyMFGFMJKKBGGVKT-UHFFFAOYSA-N
XLogP3.36
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-tert-butyl-5-(2,2,3,3-tetramethylcyclopropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[5-(3-bicyclo[3.1.0]hexanyl)-4-tert-butyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392382
2-[[4-tert-butyl-5-(2,2-dimethylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300709
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-tert-butyl-5-(cyclopentylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392344
2-[[5-cyclopropyl-4-(3-ethylpentan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 65038835
2-[(4-tert-butyl-5-heptyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115392384
2-[(4-tert-butyl-5-pentan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115392429
2-[[5-methyl-4-(2-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075325
2-[[4-tert-butyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392324
2-[[4-tert-butyl-5-(3-ethoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392335
2-[[4-tert-butyl-5-(3-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392322

Frequently Asked Questions

What is the IUPAC name of 2-[[4-tert-butyl-5-(2,2,3,3-tetramethylcyclopropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-tert-butyl-5-(2,2,3,3-tetramethylcyclopropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115392380) is 2-[[4-tert-butyl-5-(2,2,3,3-tetramethylcyclopropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-tert-butyl-5-(2,2,3,3-tetramethylcyclopropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-tert-butyl-5-(2,2,3,3-tetramethylcyclopropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(C)(C)n1c(SCC(=O)O)nnc1C1C(C)(C)C1(C)C.
What is the InChIKey of 2-[[4-tert-butyl-5-(2,2,3,3-tetramethylcyclopropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is MFGFMJKKBGGVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-13(2,3)18-11(10-14(4,5)15(10,6)7)16-17-12(18)21-8-9(19)20/h10H,8H2,1-7H3,(H,19,20).
What are the key properties of 2-[[4-tert-butyl-5-(2,2,3,3-tetramethylcyclopropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-tert-butyl-5-(2,2,3,3-tetramethylcyclopropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 311.45 g/mol, XLogP of 3.36, 4 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-(2,2,3,3-tetramethylcyclopropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115392380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).