methyl 1-[2-oxo-2-(pentan-3-ylamino)ethyl]-1,2,4-triazole-3-carboxylate

C11H18N4O3 — CID 78955725

IUPACmethyl 1-[2-oxo-2-(pentan-3-ylamino)ethyl]-1,2,4-triazole-3-carboxylate
SMILESCCC(CC)NC(=O)Cn1cnc(C(=O)OC)n1
InChIInChI=1S/C11H18N4O3/c1-4-8(5-2)13-9(16)6-15-7-12-10(14-15)11(17)18-3/h7-8H,4-6H2,1-3H3,(H,13,16)
InChIKeyFUZLFGLDMOFQAV-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.37
Rot. Bonds6

About methyl 1-[2-oxo-2-(pentan-3-ylamino)ethyl]-1,2,4-triazole-3-carboxylate

methyl 1-[2-oxo-2-(pentan-3-ylamino)ethyl]-1,2,4-triazole-3-carboxylate (PubChem CID 78955725) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is methyl 1-[2-oxo-2-(pentan-3-ylamino)ethyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-oxo-2-(pentan-3-ylamino)ethyl]-1,2,4-triazole-3-carboxylate
PubChem CID78955725
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Namemethyl 1-[2-oxo-2-(pentan-3-ylamino)ethyl]-1,2,4-triazole-3-carboxylate
SMILESCCC(CC)NC(=O)Cn1cnc(C(=O)OC)n1
InChIInChI=1S/C11H18N4O3/c1-4-8(5-2)13-9(16)6-15-7-12-10(14-15)11(17)18-3/h7-8H,4-6H2,1-3H3,(H,13,16)
InChIKeyFUZLFGLDMOFQAV-UHFFFAOYSA-N
XLogP0.37
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[2-oxo-2-(propylamino)ethyl]-1,2,4-triazole-3-carboxylate
CID 78925205
methyl 1-(2-bromoprop-2-enyl)-1,2,4-triazole-3-carboxylate
CID 78925163
N-butan-2-yl-2-(3-carbamothioyl-1,2,4-triazol-1-yl)acetamide
CID 62950345
methyl 1-(2-ethylhexyl)-1,2,4-triazole-3-carboxylate
CID 78955709
methyl 1-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate
CID 78955676
methyl 1-(2-methylsulfanylethyl)-1,2,4-triazole-3-carboxylate
CID 115622681
methyl 1-(3-cyanopropyl)-1,2,4-triazole-3-carboxylate
CID 78925123
2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-pentan-2-ylacetamide
CID 62950721
methyl 1-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-1,2,4-triazole-3-carboxylate
CID 71861606
methyl 1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylate
CID 78955717
methyl 1-benzyl-1,2,4-triazole-3-carboxylate
CID 67023628
methyl 1-(2-oxo-4-phenylbutyl)-1,2,4-triazole-3-carboxylate
CID 44604341

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-oxo-2-(pentan-3-ylamino)ethyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-[2-oxo-2-(pentan-3-ylamino)ethyl]-1,2,4-triazole-3-carboxylate (CID 78955725) is methyl 1-[2-oxo-2-(pentan-3-ylamino)ethyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-oxo-2-(pentan-3-ylamino)ethyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-[2-oxo-2-(pentan-3-ylamino)ethyl]-1,2,4-triazole-3-carboxylate is CCC(CC)NC(=O)Cn1cnc(C(=O)OC)n1.
What is the InChIKey of methyl 1-[2-oxo-2-(pentan-3-ylamino)ethyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is FUZLFGLDMOFQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-4-8(5-2)13-9(16)6-15-7-12-10(14-15)11(17)18-3/h7-8H,4-6H2,1-3H3,(H,13,16).
What are the key properties of methyl 1-[2-oxo-2-(pentan-3-ylamino)ethyl]-1,2,4-triazole-3-carboxylate?
methyl 1-[2-oxo-2-(pentan-3-ylamino)ethyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 254.29 g/mol, XLogP of 0.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-oxo-2-(pentan-3-ylamino)ethyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 78955725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).