2-[[2-methyl-5-(oxan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C10H15N3O3S — CID 104602393

IUPAC2-[[2-methyl-5-(oxan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1nc(C2CCCCO2)nc1SCC(=O)O
InChIInChI=1S/C10H15N3O3S/c1-13-10(17-6-8(14)15)11-9(12-13)7-4-2-3-5-16-7/h7H,2-6H2,1H3,(H,14,15)
InChIKeyGRLLUXMYCHZHEK-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.23
Rot. Bonds4

About 2-[[2-methyl-5-(oxan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[2-methyl-5-(oxan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 104602393) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-[[2-methyl-5-(oxan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[2-methyl-5-(oxan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID104602393
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name2-[[2-methyl-5-(oxan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1nc(C2CCCCO2)nc1SCC(=O)O
InChIInChI=1S/C10H15N3O3S/c1-13-10(17-6-8(14)15)11-9(12-13)7-4-2-3-5-16-7/h7H,2-6H2,1H3,(H,14,15)
InChIKeyGRLLUXMYCHZHEK-UHFFFAOYSA-N
XLogP1.23
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-5-(oxan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[2-methyl-5-(oxan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 104602393) is 2-[[2-methyl-5-(oxan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[2-methyl-5-(oxan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[2-methyl-5-(oxan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cn1nc(C2CCCCO2)nc1SCC(=O)O.
What is the InChIKey of 2-[[2-methyl-5-(oxan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is GRLLUXMYCHZHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-13-10(17-6-8(14)15)11-9(12-13)7-4-2-3-5-16-7/h7H,2-6H2,1H3,(H,14,15).
What are the key properties of 2-[[2-methyl-5-(oxan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[2-methyl-5-(oxan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 257.31 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-5-(oxan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 104602393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).