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

C15H27N3O2S — CID 115569089

IUPAC2-[(4-octyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCCCCCCCCn1c(SCC(=O)O)nnc1C(C)C
InChIInChI=1S/C15H27N3O2S/c1-4-5-6-7-8-9-10-18-14(12(2)3)16-17-15(18)21-11-13(19)20/h12H,4-11H2,1-3H3,(H,19,20)
InChIKeyGGLBIKXNWDQEDT-UHFFFAOYSA-N
MW313.47 g/mol
LogP3.94
Rot. Bonds11

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

2-[(4-octyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (PubChem CID 115569089) has the molecular formula C15H27N3O2S and a molecular weight of 313.47 g/mol. Its IUPAC name is 2-[(4-octyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-octyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
PubChem CID115569089
Molecular FormulaC15H27N3O2S
Molecular Weight313.47 g/mol
Exact Mass313.18
IUPAC Name2-[(4-octyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCCCCCCCCn1c(SCC(=O)O)nnc1C(C)C
InChIInChI=1S/C15H27N3O2S/c1-4-5-6-7-8-9-10-18-14(12(2)3)16-17-15(18)21-11-13(19)20/h12H,4-11H2,1-3H3,(H,19,20)
InChIKeyGGLBIKXNWDQEDT-UHFFFAOYSA-N
XLogP3.94
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 53.94
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-octyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(4-octyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (CID 115569089) is 2-[(4-octyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-octyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(4-octyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is CCCCCCCCn1c(SCC(=O)O)nnc1C(C)C.
What is the InChIKey of 2-[(4-octyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The InChIKey is GGLBIKXNWDQEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2S/c1-4-5-6-7-8-9-10-18-14(12(2)3)16-17-15(18)21-11-13(19)20/h12H,4-11H2,1-3H3,(H,19,20).
What are the key properties of 2-[(4-octyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
2-[(4-octyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid has a molecular weight of 313.47 g/mol, XLogP of 3.94, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-octyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 115569089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).