propan-2-yl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetate

C9H15N3O2S — CID 60626176

IUPACpropan-2-yl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCc1nnc(SCC(=O)OC(C)C)n1C
InChIInChI=1S/C9H15N3O2S/c1-6(2)14-8(13)5-15-9-11-10-7(3)12(9)4/h6H,5H2,1-4H3
InChIKeyAXAZHLYQKHPFOP-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.17
Rot. Bonds4

About propan-2-yl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetate

propan-2-yl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 60626176) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is propan-2-yl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID60626176
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Namepropan-2-yl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCc1nnc(SCC(=O)OC(C)C)n1C
InChIInChI=1S/C9H15N3O2S/c1-6(2)14-8(13)5-15-9-11-10-7(3)12(9)4/h6H,5H2,1-4H3
InChIKeyAXAZHLYQKHPFOP-UHFFFAOYSA-N
XLogP1.17
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 60626176) is propan-2-yl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetate is Cc1nnc(SCC(=O)OC(C)C)n1C.
What is the InChIKey of propan-2-yl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is AXAZHLYQKHPFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-6(2)14-8(13)5-15-9-11-10-7(3)12(9)4/h6H,5H2,1-4H3.
What are the key properties of propan-2-yl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
propan-2-yl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 229.30 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 60626176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).