ethyl 2-cyclopropyl-2-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate

C12H20N4O2S — CID 63919654

IUPACethyl 2-cyclopropyl-2-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCCOC(=O)C(CSc1n[nH]c(C)n1)(NC)C1CC1
InChIInChI=1S/C12H20N4O2S/c1-4-18-10(17)12(13-3,9-5-6-9)7-19-11-14-8(2)15-16-11/h9,13H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyFOUZPZWPKYVCFK-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.14
Rot. Bonds7

About ethyl 2-cyclopropyl-2-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate

ethyl 2-cyclopropyl-2-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate (PubChem CID 63919654) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is ethyl 2-cyclopropyl-2-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-cyclopropyl-2-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
PubChem CID63919654
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Nameethyl 2-cyclopropyl-2-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCCOC(=O)C(CSc1n[nH]c(C)n1)(NC)C1CC1
InChIInChI=1S/C12H20N4O2S/c1-4-18-10(17)12(13-3,9-5-6-9)7-19-11-14-8(2)15-16-11/h9,13H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyFOUZPZWPKYVCFK-UHFFFAOYSA-N
XLogP1.14
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-amino-2-cyclopropyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 63919066
ethyl 2-cyclopropyl-3-(1H-imidazol-2-ylsulfanyl)-2-(methylamino)propanoate
CID 107781833
ethyl 2-cyclopropyl-3-(4-methoxyphenyl)sulfanyl-2-(methylamino)propanoate
CID 63917859
ethyl 2-cyclopropyl-3-(3-hydroxypropylsulfanyl)-2-(methylamino)propanoate
CID 66128328
ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-pyrimidin-2-ylsulfanylpropanoate
CID 63915943
ethyl 2-cyclopropyl-2-(propan-2-ylamino)-3-pyrimidin-2-ylsulfanylpropanoate
CID 63915936
ethyl 2-cyclopropyl-2-(ethylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate
CID 63919464
ethyl 2-cyclopropyl-3-heptoxy-2-(methylamino)propanoate
CID 63921121
2-amino-2-cyclopropyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 63905977
ethyl 2-cyclopropyl-3-(3-methoxypropoxy)-2-(methylamino)propanoate
CID 63918950
ethyl 2-cyclopropyl-2-(ethylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate
CID 63916704
ethyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate
CID 63920061

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclopropyl-2-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The IUPAC name of ethyl 2-cyclopropyl-2-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate (CID 63919654) is ethyl 2-cyclopropyl-2-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate.
What is the SMILES notation for ethyl 2-cyclopropyl-2-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The canonical SMILES for ethyl 2-cyclopropyl-2-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate is CCOC(=O)C(CSc1n[nH]c(C)n1)(NC)C1CC1.
What is the InChIKey of ethyl 2-cyclopropyl-2-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The InChIKey is FOUZPZWPKYVCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-4-18-10(17)12(13-3,9-5-6-9)7-19-11-14-8(2)15-16-11/h9,13H,4-7H2,1-3H3,(H,14,15,16).
What are the key properties of ethyl 2-cyclopropyl-2-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
ethyl 2-cyclopropyl-2-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate has a molecular weight of 284.38 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclopropyl-2-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate is sourced from PubChem (CID 63919654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).