2-[(4-butan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid

C8H13N3O2S — CID 43148553

IUPAC2-[(4-butan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCCC(C)n1cnnc1SCC(=O)O
InChIInChI=1S/C8H13N3O2S/c1-3-6(2)11-5-9-10-8(11)14-4-7(12)13/h5-6H,3-4H2,1-2H3,(H,12,13)
InChIKeyHEDHADWYZROXDI-UHFFFAOYSA-N
MW215.28 g/mol
LogP1.43
Rot. Bonds5

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

2-[(4-butan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (PubChem CID 43148553) has the molecular formula C8H13N3O2S and a molecular weight of 215.28 g/mol. Its IUPAC name is 2-[(4-butan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-butan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
PubChem CID43148553
Molecular FormulaC8H13N3O2S
Molecular Weight215.28 g/mol
Exact Mass215.07
IUPAC Name2-[(4-butan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCCC(C)n1cnnc1SCC(=O)O
InChIInChI=1S/C8H13N3O2S/c1-3-6(2)11-5-9-10-8(11)14-4-7(12)13/h5-6H,3-4H2,1-2H3,(H,12,13)
InChIKeyHEDHADWYZROXDI-UHFFFAOYSA-N
XLogP1.43
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-butan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(4-butan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (CID 43148553) is 2-[(4-butan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-butan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(4-butan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is CCC(C)n1cnnc1SCC(=O)O.
What is the InChIKey of 2-[(4-butan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The InChIKey is HEDHADWYZROXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S/c1-3-6(2)11-5-9-10-8(11)14-4-7(12)13/h5-6H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 2-[(4-butan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
2-[(4-butan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid has a molecular weight of 215.28 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 43148553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).