butyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate

C11H17N3O3S — CID 40749021

IUPACbutyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCCCOC(=O)CSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C11H17N3O3S/c1-2-3-6-17-9(15)7-18-11-13-12-10(16)14(11)8-4-5-8/h8H,2-7H2,1H3,(H,12,16)
InChIKeyLNPDEVNUKGZBMJ-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.34
Rot. Bonds7

About butyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate

butyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 40749021) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is butyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Namebutyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID40749021
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Namebutyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCCCOC(=O)CSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C11H17N3O3S/c1-2-3-6-17-9(15)7-18-11-13-12-10(16)14(11)8-4-5-8/h8H,2-7H2,1H3,(H,12,16)
InChIKeyLNPDEVNUKGZBMJ-UHFFFAOYSA-N
XLogP1.34
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.34
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 butyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of butyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 40749021) is butyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for butyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for butyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate is CCCCOC(=O)CSc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of butyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is LNPDEVNUKGZBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-2-3-6-17-9(15)7-18-11-13-12-10(16)14(11)8-4-5-8/h8H,2-7H2,1H3,(H,12,16).
What are the key properties of butyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
butyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 271.34 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 40749021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).