methyl 3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate

C11H18N4O3S — CID 42124426

IUPACmethyl 3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)CSc1nncn1C(C)C
InChIInChI=1S/C11H18N4O3S/c1-8(2)15-7-13-14-11(15)19-6-9(16)12-5-4-10(17)18-3/h7-8H,4-6H2,1-3H3,(H,12,16)
InChIKeyGGIUSOQGUPMUHY-UHFFFAOYSA-N
MW286.36 g/mol
LogP0.63
Rot. Bonds7

About methyl 3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate

methyl 3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate (PubChem CID 42124426) has the molecular formula C11H18N4O3S and a molecular weight of 286.36 g/mol. Its IUPAC name is methyl 3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate
PubChem CID42124426
Molecular FormulaC11H18N4O3S
Molecular Weight286.36 g/mol
Exact Mass286.11
IUPAC Namemethyl 3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)CSc1nncn1C(C)C
InChIInChI=1S/C11H18N4O3S/c1-8(2)15-7-13-14-11(15)19-6-9(16)12-5-4-10(17)18-3/h7-8H,4-6H2,1-3H3,(H,12,16)
InChIKeyGGIUSOQGUPMUHY-UHFFFAOYSA-N
XLogP0.63
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate?
The IUPAC name of methyl 3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate (CID 42124426) is methyl 3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate?
The canonical SMILES for methyl 3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate is COC(=O)CCNC(=O)CSc1nncn1C(C)C.
What is the InChIKey of methyl 3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate?
The InChIKey is GGIUSOQGUPMUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3S/c1-8(2)15-7-13-14-11(15)19-6-9(16)12-5-4-10(17)18-3/h7-8H,4-6H2,1-3H3,(H,12,16).
What are the key properties of methyl 3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate?
methyl 3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate has a molecular weight of 286.36 g/mol, XLogP of 0.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate is sourced from PubChem (CID 42124426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).