2-[[5-(7-bicyclo[4.1.0]heptanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C14H21N3O2S — CID 115391989

IUPAC2-[[5-(7-bicyclo[4.1.0]heptanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)n1c(SCC(=O)O)nnc1C1C2CCCCC21
InChIInChI=1S/C14H21N3O2S/c1-8(2)17-13(12-9-5-3-4-6-10(9)12)15-16-14(17)20-7-11(18)19/h8-10,12H,3-7H2,1-2H3,(H,18,19)
InChIKeyVHBSUEJQHOHFPH-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.94
Rot. Bonds5

About 2-[[5-(7-bicyclo[4.1.0]heptanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(7-bicyclo[4.1.0]heptanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115391989) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-[[5-(7-bicyclo[4.1.0]heptanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(7-bicyclo[4.1.0]heptanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID115391989
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name2-[[5-(7-bicyclo[4.1.0]heptanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)n1c(SCC(=O)O)nnc1C1C2CCCCC21
InChIInChI=1S/C14H21N3O2S/c1-8(2)17-13(12-9-5-3-4-6-10(9)12)15-16-14(17)20-7-11(18)19/h8-10,12H,3-7H2,1-2H3,(H,18,19)
InChIKeyVHBSUEJQHOHFPH-UHFFFAOYSA-N
XLogP2.94
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(7-bicyclo[4.1.0]heptanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-(oxan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391936
2-[[5-(6-bicyclo[3.1.0]hexanyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393243
2-[[5-(2,2-dimethylcyclopentyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107180102
2-[[4-propan-2-yl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392013
2-[[5-(2-methyloxolan-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300657
2-[[5-(6-bicyclo[3.1.0]hexanyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300708
2-[[4-(1-cyclohexylethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62405251
2-[[5-(2-methylpiperidin-1-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43645842
2-[[5-[cyclopentyl(ethyl)amino]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43645956
2-[[5-[cyclopropyl(methyl)amino]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43645994
2-[[5-cyclopentyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300902
2-[[5-(oxolan-2-ylmethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300628

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(7-bicyclo[4.1.0]heptanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(7-bicyclo[4.1.0]heptanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115391989) is 2-[[5-(7-bicyclo[4.1.0]heptanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(7-bicyclo[4.1.0]heptanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(7-bicyclo[4.1.0]heptanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(C)n1c(SCC(=O)O)nnc1C1C2CCCCC21.
What is the InChIKey of 2-[[5-(7-bicyclo[4.1.0]heptanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is VHBSUEJQHOHFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-8(2)17-13(12-9-5-3-4-6-10(9)12)15-16-14(17)20-7-11(18)19/h8-10,12H,3-7H2,1-2H3,(H,18,19).
What are the key properties of 2-[[5-(7-bicyclo[4.1.0]heptanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(7-bicyclo[4.1.0]heptanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 295.41 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(7-bicyclo[4.1.0]heptanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115391989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).