2-[[5-(3-bicyclo[3.1.0]hexanyl)-4-tert-butyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C14H21N3O2S — CID 115392382

IUPAC2-[[5-(3-bicyclo[3.1.0]hexanyl)-4-tert-butyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)(C)n1c(SCC(=O)O)nnc1C1CC2CC2C1
InChIInChI=1S/C14H21N3O2S/c1-14(2,3)17-12(10-5-8-4-9(8)6-10)15-16-13(17)20-7-11(18)19/h8-10H,4-7H2,1-3H3,(H,18,19)
InChIKeyXFZLLQBIVHREFW-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.72
Rot. Bonds4

About 2-[[5-(3-bicyclo[3.1.0]hexanyl)-4-tert-butyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(3-bicyclo[3.1.0]hexanyl)-4-tert-butyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115392382) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-[[5-(3-bicyclo[3.1.0]hexanyl)-4-tert-butyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(3-bicyclo[3.1.0]hexanyl)-4-tert-butyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID115392382
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name2-[[5-(3-bicyclo[3.1.0]hexanyl)-4-tert-butyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)(C)n1c(SCC(=O)O)nnc1C1CC2CC2C1
InChIInChI=1S/C14H21N3O2S/c1-14(2,3)17-12(10-5-8-4-9(8)6-10)15-16-13(17)20-7-11(18)19/h8-10H,4-7H2,1-3H3,(H,18,19)
InChIKeyXFZLLQBIVHREFW-UHFFFAOYSA-N
XLogP2.72
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(3-bicyclo[3.1.0]hexanyl)-4-tert-butyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-tert-butyl-5-(2,2,3,3-tetramethylcyclopropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392380
2-[[5-cyclopropyl-4-(3-ethylpentan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 65038835
2-[[4-tert-butyl-5-(2,2-dimethylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300709
2-[[4-tert-butyl-5-(cyclopentylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392344
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-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-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392322
2-[(4-tert-butyl-5-heptyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115392384
2-[[4-(2-cyclopropylpropan-2-yl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114111583

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-bicyclo[3.1.0]hexanyl)-4-tert-butyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(3-bicyclo[3.1.0]hexanyl)-4-tert-butyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115392382) is 2-[[5-(3-bicyclo[3.1.0]hexanyl)-4-tert-butyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(3-bicyclo[3.1.0]hexanyl)-4-tert-butyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(3-bicyclo[3.1.0]hexanyl)-4-tert-butyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(C)(C)n1c(SCC(=O)O)nnc1C1CC2CC2C1.
What is the InChIKey of 2-[[5-(3-bicyclo[3.1.0]hexanyl)-4-tert-butyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is XFZLLQBIVHREFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-14(2,3)17-12(10-5-8-4-9(8)6-10)15-16-13(17)20-7-11(18)19/h8-10H,4-7H2,1-3H3,(H,18,19).
What are the key properties of 2-[[5-(3-bicyclo[3.1.0]hexanyl)-4-tert-butyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(3-bicyclo[3.1.0]hexanyl)-4-tert-butyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 295.41 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-bicyclo[3.1.0]hexanyl)-4-tert-butyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115392382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).