ethyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanoate

C9H15N3O2S — CID 62298558

IUPACethyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nnc(C)n1C
InChIInChI=1S/C9H15N3O2S/c1-5-14-8(13)6(2)15-9-11-10-7(3)12(9)4/h6H,5H2,1-4H3
InChIKeyGUUIGJWWOJQHIJ-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.17
Rot. Bonds4

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

ethyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanoate (PubChem CID 62298558) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is ethyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
PubChem CID62298558
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Nameethyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nnc(C)n1C
InChIInChI=1S/C9H15N3O2S/c1-5-14-8(13)6(2)15-9-11-10-7(3)12(9)4/h6H,5H2,1-4H3
InChIKeyGUUIGJWWOJQHIJ-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 ethyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The IUPAC name of ethyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanoate (CID 62298558) is ethyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanoate.
What is the SMILES notation for ethyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The canonical SMILES for ethyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanoate is CCOC(=O)C(C)Sc1nnc(C)n1C.
What is the InChIKey of ethyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The InChIKey is GUUIGJWWOJQHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-5-14-8(13)6(2)15-9-11-10-7(3)12(9)4/h6H,5H2,1-4H3.
What are the key properties of ethyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanoate?
ethyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanoate 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 ethyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanoate is sourced from PubChem (CID 62298558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).