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

C13H23N3O2S — CID 113300891

IUPAC2-[[4-(2-methylpropyl)-5-pentyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCCCc1nnc(SCC(=O)O)n1CC(C)C
InChIInChI=1S/C13H23N3O2S/c1-4-5-6-7-11-14-15-13(19-9-12(17)18)16(11)8-10(2)3/h10H,4-9H2,1-3H3,(H,17,18)
InChIKeyFXYLSMWYTIJMGC-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.84
Rot. Bonds9

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

2-[[4-(2-methylpropyl)-5-pentyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 113300891) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 2-[[4-(2-methylpropyl)-5-pentyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-methylpropyl)-5-pentyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID113300891
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name2-[[4-(2-methylpropyl)-5-pentyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCCCc1nnc(SCC(=O)O)n1CC(C)C
InChIInChI=1S/C13H23N3O2S/c1-4-5-6-7-11-14-15-13(19-9-12(17)18)16(11)8-10(2)3/h10H,4-9H2,1-3H3,(H,17,18)
InChIKeyFXYLSMWYTIJMGC-UHFFFAOYSA-N
XLogP2.84
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylpropyl)-5-pentyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(2-methylpropyl)-5-pentyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 113300891) is 2-[[4-(2-methylpropyl)-5-pentyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(2-methylpropyl)-5-pentyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(2-methylpropyl)-5-pentyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCCCCc1nnc(SCC(=O)O)n1CC(C)C.
What is the InChIKey of 2-[[4-(2-methylpropyl)-5-pentyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is FXYLSMWYTIJMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-4-5-6-7-11-14-15-13(19-9-12(17)18)16(11)8-10(2)3/h10H,4-9H2,1-3H3,(H,17,18).
What are the key properties of 2-[[4-(2-methylpropyl)-5-pentyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(2-methylpropyl)-5-pentyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 285.41 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylpropyl)-5-pentyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 113300891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).