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

C11H18N4O2S — CID 104603828

IUPACethyl 2-(cyclopropylamino)-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCCOC(=O)C(CSc1ncnn1C)NC1CC1
InChIInChI=1S/C11H18N4O2S/c1-3-17-10(16)9(14-8-4-5-8)6-18-11-12-7-13-15(11)2/h7-9,14H,3-6H2,1-2H3
InChIKeyKNRKQMPFJYWVPI-UHFFFAOYSA-N
MW270.36 g/mol
LogP0.59
Rot. Bonds7

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

ethyl 2-(cyclopropylamino)-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate (PubChem CID 104603828) has the molecular formula C11H18N4O2S and a molecular weight of 270.36 g/mol. Its IUPAC name is ethyl 2-(cyclopropylamino)-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-(cyclopropylamino)-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
PubChem CID104603828
Molecular FormulaC11H18N4O2S
Molecular Weight270.36 g/mol
Exact Mass270.12
IUPAC Nameethyl 2-(cyclopropylamino)-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCCOC(=O)C(CSc1ncnn1C)NC1CC1
InChIInChI=1S/C11H18N4O2S/c1-3-17-10(16)9(14-8-4-5-8)6-18-11-12-7-13-15(11)2/h7-9,14H,3-6H2,1-2H3
InChIKeyKNRKQMPFJYWVPI-UHFFFAOYSA-N
XLogP0.59
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-(cyclopropylamino)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 104603883
ethyl 2-(cyclopropylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate
CID 62267879
methyl 2-acetamido-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 104602579
ethyl 2-(cyclopropylamino)-4-(1,2,4-triazol-1-yl)butanoate
CID 63041057
N-[2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclopropanamine
CID 104603603
ethyl 2-(cyclopropylamino)-4-pyridin-2-ylsulfanylbutanoate
CID 55142632
5-(2,2-difluoroethylsulfanyl)-1-methyl-1,2,4-triazole
CID 131176601
ethyl 2-(cyclopropylamino)-4-(4-methylpyrimidin-2-yl)sulfanylbutanoate
CID 63034367
1-cyclopropyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 104599488
ethyl 2-(cyclopropylamino)-3-pentylsulfanylpropanoate
CID 107755529
ethyl 2-(cyclopropylamino)-4-(2-ethylimidazol-1-yl)butanoate
CID 63040700
ethyl 3-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)propanoate
CID 63120131

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclopropylamino)-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The IUPAC name of ethyl 2-(cyclopropylamino)-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate (CID 104603828) is ethyl 2-(cyclopropylamino)-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate.
What is the SMILES notation for ethyl 2-(cyclopropylamino)-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The canonical SMILES for ethyl 2-(cyclopropylamino)-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate is CCOC(=O)C(CSc1ncnn1C)NC1CC1.
What is the InChIKey of ethyl 2-(cyclopropylamino)-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The InChIKey is KNRKQMPFJYWVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2S/c1-3-17-10(16)9(14-8-4-5-8)6-18-11-12-7-13-15(11)2/h7-9,14H,3-6H2,1-2H3.
What are the key properties of ethyl 2-(cyclopropylamino)-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate?
ethyl 2-(cyclopropylamino)-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate has a molecular weight of 270.36 g/mol, XLogP of 0.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclopropylamino)-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate is sourced from PubChem (CID 104603828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).