methyl 3-[2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazol-4-yl]propanoate

C11H15N5O2S — CID 114168223

IUPACmethyl 3-[2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(NC(C)c2ncn[nH]2)n1
InChIInChI=1S/C11H15N5O2S/c1-7(10-12-6-13-16-10)14-11-15-8(5-19-11)3-4-9(17)18-2/h5-7H,3-4H2,1-2H3,(H,14,15)(H,12,13,16)
InChIKeyDRFZHPDLRMKOBH-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.54
Rot. Bonds6

About methyl 3-[2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazol-4-yl]propanoate

methyl 3-[2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazol-4-yl]propanoate (PubChem CID 114168223) has the molecular formula C11H15N5O2S and a molecular weight of 281.34 g/mol. Its IUPAC name is methyl 3-[2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazol-4-yl]propanoate
PubChem CID114168223
Molecular FormulaC11H15N5O2S
Molecular Weight281.34 g/mol
Exact Mass281.09
IUPAC Namemethyl 3-[2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(NC(C)c2ncn[nH]2)n1
InChIInChI=1S/C11H15N5O2S/c1-7(10-12-6-13-16-10)14-11-15-8(5-19-11)3-4-9(17)18-2/h5-7H,3-4H2,1-2H3,(H,14,15)(H,12,13,16)
InChIKeyDRFZHPDLRMKOBH-UHFFFAOYSA-N
XLogP1.54
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazol-4-yl]propanoate with MolForge

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Related Compounds

methyl 3-[2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]propanoate
CID 107040035
methyl 3-[2-(1-methoxypropan-2-ylamino)-1,3-thiazol-4-yl]propanoate
CID 107039879
methyl 3-[2-(2,3-dimethylbutylamino)-1,3-thiazol-4-yl]propanoate
CID 107040453
methyl 3-[2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-1,3-thiazol-4-yl]propanoate
CID 107040131
methyl 3-[2-(1-cyclopropylbutan-2-ylamino)-1,3-thiazol-4-yl]propanoate
CID 107040405
methyl 4-[1-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]butanoate
CID 103943303
methyl 3-[2-(2-ethylbutylamino)-1,3-thiazol-4-yl]propanoate
CID 107040655
methyl 3-[2-(cyclopropylamino)-1,3-thiazol-4-yl]propanoate
CID 107039853
methyl 2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazole-5-carboxylate
CID 106284038
ethyl 3-[2-(1-pyridin-4-ylethylamino)-1,3-thiazol-4-yl]propanoate
CID 103486235
methyl 3-[2-(2-methylbutan-2-ylamino)-1,3-thiazol-4-yl]propanoate
CID 107039847
methyl 3-[2-(3-methylpentan-3-ylamino)-1,3-thiazol-4-yl]propanoate
CID 106331944

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazol-4-yl]propanoate?
The IUPAC name of methyl 3-[2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazol-4-yl]propanoate (CID 114168223) is methyl 3-[2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazol-4-yl]propanoate is COC(=O)CCc1csc(NC(C)c2ncn[nH]2)n1.
What is the InChIKey of methyl 3-[2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazol-4-yl]propanoate?
The InChIKey is DRFZHPDLRMKOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2S/c1-7(10-12-6-13-16-10)14-11-15-8(5-19-11)3-4-9(17)18-2/h5-7H,3-4H2,1-2H3,(H,14,15)(H,12,13,16).
What are the key properties of methyl 3-[2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazol-4-yl]propanoate?
methyl 3-[2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazol-4-yl]propanoate has a molecular weight of 281.34 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 114168223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).