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

C9H14N4O3 — CID 78925205

IUPACmethyl 1-[2-oxo-2-(propylamino)ethyl]-1,2,4-triazole-3-carboxylate
SMILESCCCNC(=O)Cn1cnc(C(=O)OC)n1
InChIInChI=1S/C9H14N4O3/c1-3-4-10-7(14)5-13-6-11-8(12-13)9(15)16-2/h6H,3-5H2,1-2H3,(H,10,14)
InChIKeyFSOVBWSQRHLDDV-UHFFFAOYSA-N
MW226.24 g/mol
LogP-0.41
Rot. Bonds5

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

methyl 1-[2-oxo-2-(propylamino)ethyl]-1,2,4-triazole-3-carboxylate (PubChem CID 78925205) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is methyl 1-[2-oxo-2-(propylamino)ethyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-oxo-2-(propylamino)ethyl]-1,2,4-triazole-3-carboxylate
PubChem CID78925205
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Namemethyl 1-[2-oxo-2-(propylamino)ethyl]-1,2,4-triazole-3-carboxylate
SMILESCCCNC(=O)Cn1cnc(C(=O)OC)n1
InChIInChI=1S/C9H14N4O3/c1-3-4-10-7(14)5-13-6-11-8(12-13)9(15)16-2/h6H,3-5H2,1-2H3,(H,10,14)
InChIKeyFSOVBWSQRHLDDV-UHFFFAOYSA-N
XLogP-0.41
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[2-oxo-2-(pentan-3-ylamino)ethyl]-1,2,4-triazole-3-carboxylate
CID 78955725
methyl 1-(2-bromoprop-2-enyl)-1,2,4-triazole-3-carboxylate
CID 78925163
methyl 1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylate
CID 103642831
2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2-methoxyethyl)acetamide
CID 62950901
methyl 1-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate
CID 78955676
methyl 1-[2-(2-hydroxyethylamino)ethyl]-1,2,4-triazole-3-carboxylate
CID 166457080
methyl 1-(2-ethylhexyl)-1,2,4-triazole-3-carboxylate
CID 78955709
methyl 1-[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylate
CID 96999490
methyl 1-(2-methylsulfanylethyl)-1,2,4-triazole-3-carboxylate
CID 115622681
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-(propylamino)ethyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-[2-oxo-2-(propylamino)ethyl]-1,2,4-triazole-3-carboxylate (CID 78925205) is methyl 1-[2-oxo-2-(propylamino)ethyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-oxo-2-(propylamino)ethyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-[2-oxo-2-(propylamino)ethyl]-1,2,4-triazole-3-carboxylate is CCCNC(=O)Cn1cnc(C(=O)OC)n1.
What is the InChIKey of methyl 1-[2-oxo-2-(propylamino)ethyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is FSOVBWSQRHLDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-3-4-10-7(14)5-13-6-11-8(12-13)9(15)16-2/h6H,3-5H2,1-2H3,(H,10,14).
What are the key properties of methyl 1-[2-oxo-2-(propylamino)ethyl]-1,2,4-triazole-3-carboxylate?
methyl 1-[2-oxo-2-(propylamino)ethyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 226.24 g/mol, XLogP of -0.41, 5 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-(propylamino)ethyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 78925205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).