2-[[5-(oxolan-2-ylmethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C12H19N3O3S — CID 113300628

IUPAC2-[[5-(oxolan-2-ylmethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)n1c(CC2CCCO2)nnc1SCC(=O)O
InChIInChI=1S/C12H19N3O3S/c1-8(2)15-10(6-9-4-3-5-18-9)13-14-12(15)19-7-11(16)17/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyZBLOOBBZVDXZPK-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.76
Rot. Bonds6

About 2-[[5-(oxolan-2-ylmethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(oxolan-2-ylmethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 113300628) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-[[5-(oxolan-2-ylmethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(oxolan-2-ylmethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID113300628
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name2-[[5-(oxolan-2-ylmethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)n1c(CC2CCCO2)nnc1SCC(=O)O
InChIInChI=1S/C12H19N3O3S/c1-8(2)15-10(6-9-4-3-5-18-9)13-14-12(15)19-7-11(16)17/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyZBLOOBBZVDXZPK-UHFFFAOYSA-N
XLogP1.76
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(oxolan-2-ylmethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(oxolan-2-ylmethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 113300628) is 2-[[5-(oxolan-2-ylmethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(oxolan-2-ylmethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(oxolan-2-ylmethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(C)n1c(CC2CCCO2)nnc1SCC(=O)O.
What is the InChIKey of 2-[[5-(oxolan-2-ylmethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is ZBLOOBBZVDXZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-8(2)15-10(6-9-4-3-5-18-9)13-14-12(15)19-7-11(16)17/h8-9H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 2-[[5-(oxolan-2-ylmethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(oxolan-2-ylmethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 285.37 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(oxolan-2-ylmethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 113300628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).