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

C12H20N4O3S — CID 62884392

IUPACmethyl 2-(cyclopropylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
SMILESCOC(=O)C(C)(CCSc1n[nH]c(=O)n1C)NC1CC1
InChIInChI=1S/C12H20N4O3S/c1-12(9(17)19-3,13-8-4-5-8)6-7-20-11-15-14-10(18)16(11)2/h8,13H,4-7H2,1-3H3,(H,14,18)
InChIKeyYIMOFWZIPZYWDC-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.27
Rot. Bonds7

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

methyl 2-(cyclopropylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate (PubChem CID 62884392) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl 2-(cyclopropylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 2-(cyclopropylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
PubChem CID62884392
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Namemethyl 2-(cyclopropylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
SMILESCOC(=O)C(C)(CCSc1n[nH]c(=O)n1C)NC1CC1
InChIInChI=1S/C12H20N4O3S/c1-12(9(17)19-3,13-8-4-5-8)6-7-20-11-15-14-10(18)16(11)2/h8,13H,4-7H2,1-3H3,(H,14,18)
InChIKeyYIMOFWZIPZYWDC-UHFFFAOYSA-N
XLogP0.27
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclopropylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate?
The IUPAC name of methyl 2-(cyclopropylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate (CID 62884392) is methyl 2-(cyclopropylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate.
What is the SMILES notation for methyl 2-(cyclopropylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate?
The canonical SMILES for methyl 2-(cyclopropylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate is COC(=O)C(C)(CCSc1n[nH]c(=O)n1C)NC1CC1.
What is the InChIKey of methyl 2-(cyclopropylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate?
The InChIKey is YIMOFWZIPZYWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-12(9(17)19-3,13-8-4-5-8)6-7-20-11-15-14-10(18)16(11)2/h8,13H,4-7H2,1-3H3,(H,14,18).
What are the key properties of methyl 2-(cyclopropylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate?
methyl 2-(cyclopropylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate has a molecular weight of 300.38 g/mol, XLogP of 0.27, 7 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-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate is sourced from PubChem (CID 62884392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).