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

C9H15N3O2S — CID 29065377

IUPAC2-[(4-pentan-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCCC(CC)n1cnnc1SCC(=O)O
InChIInChI=1S/C9H15N3O2S/c1-3-7(4-2)12-6-10-11-9(12)15-5-8(13)14/h6-7H,3-5H2,1-2H3,(H,13,14)
InChIKeyDKHAGNAFGKTORP-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.82
Rot. Bonds6

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

2-[(4-pentan-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (PubChem CID 29065377) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is 2-[(4-pentan-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-pentan-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
PubChem CID29065377
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name2-[(4-pentan-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCCC(CC)n1cnnc1SCC(=O)O
InChIInChI=1S/C9H15N3O2S/c1-3-7(4-2)12-6-10-11-9(12)15-5-8(13)14/h6-7H,3-5H2,1-2H3,(H,13,14)
InChIKeyDKHAGNAFGKTORP-UHFFFAOYSA-N
XLogP1.82
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-pentan-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(4-pentan-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (CID 29065377) is 2-[(4-pentan-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-pentan-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(4-pentan-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is CCC(CC)n1cnnc1SCC(=O)O.
What is the InChIKey of 2-[(4-pentan-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The InChIKey is DKHAGNAFGKTORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-3-7(4-2)12-6-10-11-9(12)15-5-8(13)14/h6-7H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 2-[(4-pentan-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
2-[(4-pentan-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid has a molecular weight of 229.30 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-pentan-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 29065377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).