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

C11H16N4O3S — CID 41306863

IUPACmethyl 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)CSc1nncn1C1CC1
InChIInChI=1S/C11H16N4O3S/c1-18-10(17)4-5-12-9(16)6-19-11-14-13-7-15(11)8-2-3-8/h7-8H,2-6H2,1H3,(H,12,16)
InChIKeyYOEOWWPKTVWADO-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.38
Rot. Bonds7

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

methyl 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate (PubChem CID 41306863) has the molecular formula C11H16N4O3S and a molecular weight of 284.34 g/mol. Its IUPAC name is methyl 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate
PubChem CID41306863
Molecular FormulaC11H16N4O3S
Molecular Weight284.34 g/mol
Exact Mass284.09
IUPAC Namemethyl 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)CSc1nncn1C1CC1
InChIInChI=1S/C11H16N4O3S/c1-18-10(17)4-5-12-9(16)6-19-11-14-13-7-15(11)8-2-3-8/h7-8H,2-6H2,1H3,(H,12,16)
InChIKeyYOEOWWPKTVWADO-UHFFFAOYSA-N
XLogP0.38
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.38
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-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate?
The IUPAC name of methyl 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate (CID 41306863) is methyl 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate?
The canonical SMILES for methyl 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate is COC(=O)CCNC(=O)CSc1nncn1C1CC1.
What is the InChIKey of methyl 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate?
The InChIKey is YOEOWWPKTVWADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3S/c1-18-10(17)4-5-12-9(16)6-19-11-14-13-7-15(11)8-2-3-8/h7-8H,2-6H2,1H3,(H,12,16).
What are the key properties of methyl 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate?
methyl 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate has a molecular weight of 284.34 g/mol, XLogP of 0.38, 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-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate is sourced from PubChem (CID 41306863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).