methyl 2-(cyclopropylamino)-2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate

C11H18N4O3S — CID 55129034

IUPACmethyl 2-(cyclopropylamino)-2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCOC(=O)C(C)(CSc1n[nH]c(=O)n1C)NC1CC1
InChIInChI=1S/C11H18N4O3S/c1-11(8(16)18-3,12-7-4-5-7)6-19-10-14-13-9(17)15(10)2/h7,12H,4-6H2,1-3H3,(H,13,17)
InChIKeyJFGGRPYCODKGLP-UHFFFAOYSA-N
MW286.36 g/mol
LogP-0.12
Rot. Bonds6

About methyl 2-(cyclopropylamino)-2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate

methyl 2-(cyclopropylamino)-2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate (PubChem CID 55129034) has the molecular formula C11H18N4O3S and a molecular weight of 286.36 g/mol. Its IUPAC name is methyl 2-(cyclopropylamino)-2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-(cyclopropylamino)-2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
PubChem CID55129034
Molecular FormulaC11H18N4O3S
Molecular Weight286.36 g/mol
Exact Mass286.11
IUPAC Namemethyl 2-(cyclopropylamino)-2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCOC(=O)C(C)(CSc1n[nH]c(=O)n1C)NC1CC1
InChIInChI=1S/C11H18N4O3S/c1-11(8(16)18-3,12-7-4-5-7)6-19-10-14-13-9(17)15(10)2/h7,12H,4-6H2,1-3H3,(H,13,17)
InChIKeyJFGGRPYCODKGLP-UHFFFAOYSA-N
XLogP-0.12
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-(cyclopropylamino)-2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate with MolForge

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Related Compounds

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CID 55128909
CID 55128988
CID 55128988
CID 55129001
CID 55129001
CID 55129035
CID 55129035
CID 55129049
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CID 55129083
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CID 55129084
CID 55129084

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclopropylamino)-2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The IUPAC name of methyl 2-(cyclopropylamino)-2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate (CID 55129034) is methyl 2-(cyclopropylamino)-2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl 2-(cyclopropylamino)-2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The canonical SMILES for methyl 2-(cyclopropylamino)-2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate is COC(=O)C(C)(CSc1n[nH]c(=O)n1C)NC1CC1.
What is the InChIKey of methyl 2-(cyclopropylamino)-2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The InChIKey is JFGGRPYCODKGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3S/c1-11(8(16)18-3,12-7-4-5-7)6-19-10-14-13-9(17)15(10)2/h7,12H,4-6H2,1-3H3,(H,13,17).
What are the key properties of methyl 2-(cyclopropylamino)-2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
methyl 2-(cyclopropylamino)-2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate has a molecular weight of 286.36 g/mol, XLogP of -0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclopropylamino)-2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate is sourced from PubChem (CID 55129034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).