2-methylpropyl 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate

C13H21N3O2S — CID 17136573

IUPAC2-methylpropyl 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESC=CCn1c(CC)nnc1SCC(=O)OCC(C)C
InChIInChI=1S/C13H21N3O2S/c1-5-7-16-11(6-2)14-15-13(16)19-9-12(17)18-8-10(3)4/h5,10H,1,6-9H2,2-4H3
InChIKeyPUTCKYHMRQNAPQ-UHFFFAOYSA-N
MW283.40 g/mol
LogP2.32
Rot. Bonds8

About 2-methylpropyl 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate

2-methylpropyl 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 17136573) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-methylpropyl 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID17136573
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name2-methylpropyl 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESC=CCn1c(CC)nnc1SCC(=O)OCC(C)C
InChIInChI=1S/C13H21N3O2S/c1-5-7-16-11(6-2)14-15-13(16)19-9-12(17)18-8-10(3)4/h5,10H,1,6-9H2,2-4H3
InChIKeyPUTCKYHMRQNAPQ-UHFFFAOYSA-N
XLogP2.32
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 19716650
ethyl 2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 19632288
ethyl 2-[[5-[(3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 21166153
ethyl 2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 23406565
ethyl 2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 17305411
ethyl 2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 17262856
ethyl 2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 19637464
2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6464719
N-(4-bromo-2-methylphenyl)-2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17136522
3-methyl-5-(2-methylpropylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 17136406
butyl 2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 84601915
ethyl 2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2879844

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of 2-methylpropyl 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 17136573) is 2-methylpropyl 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for 2-methylpropyl 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for 2-methylpropyl 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate is C=CCn1c(CC)nnc1SCC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is PUTCKYHMRQNAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-5-7-16-11(6-2)14-15-13(16)19-9-12(17)18-8-10(3)4/h5,10H,1,6-9H2,2-4H3.
What are the key properties of 2-methylpropyl 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
2-methylpropyl 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 283.40 g/mol, XLogP of 2.32, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 17136573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).