2-[[4-tert-butyl-5-(3-ethoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C13H23N3O3S — CID 115392335

IUPAC2-[[4-tert-butyl-5-(3-ethoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCOCCCc1nnc(SCC(=O)O)n1C(C)(C)C
InChIInChI=1S/C13H23N3O3S/c1-5-19-8-6-7-10-14-15-12(20-9-11(17)18)16(10)13(2,3)4/h5-9H2,1-4H3,(H,17,18)
InChIKeyWAPPSOHULPNMRX-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.18
Rot. Bonds8

About 2-[[4-tert-butyl-5-(3-ethoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-tert-butyl-5-(3-ethoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115392335) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-[[4-tert-butyl-5-(3-ethoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-tert-butyl-5-(3-ethoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID115392335
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Name2-[[4-tert-butyl-5-(3-ethoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCOCCCc1nnc(SCC(=O)O)n1C(C)(C)C
InChIInChI=1S/C13H23N3O3S/c1-5-19-8-6-7-10-14-15-12(20-9-11(17)18)16(10)13(2,3)4/h5-9H2,1-4H3,(H,17,18)
InChIKeyWAPPSOHULPNMRX-UHFFFAOYSA-N
XLogP2.18
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-tert-butyl-5-(3-ethoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-tert-butyl-5-(3-ethoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115392335) is 2-[[4-tert-butyl-5-(3-ethoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-tert-butyl-5-(3-ethoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-tert-butyl-5-(3-ethoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCOCCCc1nnc(SCC(=O)O)n1C(C)(C)C.
What is the InChIKey of 2-[[4-tert-butyl-5-(3-ethoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is WAPPSOHULPNMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-5-19-8-6-7-10-14-15-12(20-9-11(17)18)16(10)13(2,3)4/h5-9H2,1-4H3,(H,17,18).
What are the key properties of 2-[[4-tert-butyl-5-(3-ethoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-tert-butyl-5-(3-ethoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 301.41 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-tert-butyl-5-(3-ethoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115392335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).