ethyl 2-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]butanoate

C12H20N4O2S — CID 64662764

IUPACethyl 2-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
SMILESCCOC(=O)C(CC)Sc1nnc(CN)n1C1CC1
InChIInChI=1S/C12H20N4O2S/c1-3-9(11(17)18-4-2)19-12-15-14-10(7-13)16(12)8-5-6-8/h8-9H,3-7,13H2,1-2H3
InChIKeyMOWGJMHITVLERG-UHFFFAOYSA-N
MW284.39 g/mol
LogP1.51
Rot. Bonds7

About ethyl 2-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]butanoate

ethyl 2-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]butanoate (PubChem CID 64662764) has the molecular formula C12H20N4O2S and a molecular weight of 284.39 g/mol. Its IUPAC name is ethyl 2-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
PubChem CID64662764
Molecular FormulaC12H20N4O2S
Molecular Weight284.39 g/mol
Exact Mass284.13
IUPAC Nameethyl 2-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
SMILESCCOC(=O)C(CC)Sc1nnc(CN)n1C1CC1
InChIInChI=1S/C12H20N4O2S/c1-3-9(11(17)18-4-2)19-12-15-14-10(7-13)16(12)8-5-6-8/h8-9H,3-7,13H2,1-2H3
InChIKeyMOWGJMHITVLERG-UHFFFAOYSA-N
XLogP1.51
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]butanoate with MolForge

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Related Compounds

ethyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pentanoate
CID 79004760
[4-cyclopropyl-5-(2-ethylbutylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 82927901
ethyl 2-(1-cyclopentyltetrazol-5-yl)sulfanylbutanoate
CID 60693245
ethyl 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanoate
CID 64662167
methyl 3-amino-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 114242197
[4-cyclopropyl-5-(2-methylbutyl)-1,2,4-triazol-3-yl]methanamine
CID 114877746
2-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide
CID 63314949
(4-cyclopropyl-5-heptan-3-yl-1,2,4-triazol-3-yl)methanamine
CID 112593136
ethyl 2-[4-cyclohexyl-5-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 8629147
ethyl 2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpentanoate
CID 42805883
ethyl 2-[(3-cyclohexyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate
CID 4063465
[4-cyclopropyl-5-[(2-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63314954

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The IUPAC name of ethyl 2-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]butanoate (CID 64662764) is ethyl 2-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]butanoate.
What is the SMILES notation for ethyl 2-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The canonical SMILES for ethyl 2-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]butanoate is CCOC(=O)C(CC)Sc1nnc(CN)n1C1CC1.
What is the InChIKey of ethyl 2-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The InChIKey is MOWGJMHITVLERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-3-9(11(17)18-4-2)19-12-15-14-10(7-13)16(12)8-5-6-8/h8-9H,3-7,13H2,1-2H3.
What are the key properties of ethyl 2-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]butanoate?
ethyl 2-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]butanoate has a molecular weight of 284.39 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]butanoate is sourced from PubChem (CID 64662764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).