methyl 5-amino-2-ethyl-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]imidazole-4-carboxylate

C12H18N6O2 — CID 106302530

IUPACmethyl 5-amino-2-ethyl-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]imidazole-4-carboxylate
SMILESCCc1nc(C(=O)OC)c(N)n1Cc1nncn1CC
InChIInChI=1S/C12H18N6O2/c1-4-8-15-10(12(19)20-3)11(13)18(8)6-9-16-14-7-17(9)5-2/h7H,4-6,13H2,1-3H3
InChIKeyNFTJCLCTLHDZDP-UHFFFAOYSA-N
MW278.32 g/mol
LogP0.47
Rot. Bonds5

About methyl 5-amino-2-ethyl-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]imidazole-4-carboxylate

methyl 5-amino-2-ethyl-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]imidazole-4-carboxylate (PubChem CID 106302530) has the molecular formula C12H18N6O2 and a molecular weight of 278.32 g/mol. Its IUPAC name is methyl 5-amino-2-ethyl-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-2-ethyl-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]imidazole-4-carboxylate
PubChem CID106302530
Molecular FormulaC12H18N6O2
Molecular Weight278.32 g/mol
Exact Mass278.15
IUPAC Namemethyl 5-amino-2-ethyl-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]imidazole-4-carboxylate
SMILESCCc1nc(C(=O)OC)c(N)n1Cc1nncn1CC
InChIInChI=1S/C12H18N6O2/c1-4-8-15-10(12(19)20-3)11(13)18(8)6-9-16-14-7-17(9)5-2/h7H,4-6,13H2,1-3H3
InChIKeyNFTJCLCTLHDZDP-UHFFFAOYSA-N
XLogP0.47
TPSA100.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 5-amino-2-ethyl-1-[(2-ethylphenyl)methyl]imidazole-4-carboxylate
CID 103545625
methyl 5-amino-2-ethyl-1-[(4-fluorophenyl)methyl]imidazole-4-carboxylate
CID 103544322
methyl 5-amino-2-ethyl-1-(2,2,2-trifluoroethyl)imidazole-4-carboxylate
CID 103544613
methyl 5-amino-1-(4-amino-4-oxobutyl)-2-ethylimidazole-4-carboxylate
CID 103544856
methyl 5-amino-2-ethyl-1-(2,2,3,3-tetrafluoropropyl)imidazole-4-carboxylate
CID 106294832
methyl 5-amino-2-ethyl-1-[(5-methyl-1H-pyrazol-4-yl)methyl]imidazole-4-carboxylate
CID 103545137
methyl 5-amino-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-ethylimidazole-4-carboxylate
CID 106376263
methyl 5-amino-2-ethyl-1-[(6-methoxy-3-pyridinyl)methyl]imidazole-4-carboxylate
CID 103545427
methyl 5-amino-2-ethyl-1-(2-methylsulfinylethyl)imidazole-4-carboxylate
CID 103546145
methyl 5-amino-1-[(3-chloro-4-fluorophenyl)methyl]-2-ethylimidazole-4-carboxylate
CID 103545352
methyl 5-amino-2-ethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]imidazole-4-carboxylate
CID 103544811
methyl 5-amino-1-(3-butoxypropyl)-2-ethylimidazole-4-carboxylate
CID 103546153

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-ethyl-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]imidazole-4-carboxylate?
The IUPAC name of methyl 5-amino-2-ethyl-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]imidazole-4-carboxylate (CID 106302530) is methyl 5-amino-2-ethyl-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]imidazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-2-ethyl-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]imidazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-2-ethyl-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]imidazole-4-carboxylate is CCc1nc(C(=O)OC)c(N)n1Cc1nncn1CC.
What is the InChIKey of methyl 5-amino-2-ethyl-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]imidazole-4-carboxylate?
The InChIKey is NFTJCLCTLHDZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O2/c1-4-8-15-10(12(19)20-3)11(13)18(8)6-9-16-14-7-17(9)5-2/h7H,4-6,13H2,1-3H3.
What are the key properties of methyl 5-amino-2-ethyl-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]imidazole-4-carboxylate?
methyl 5-amino-2-ethyl-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]imidazole-4-carboxylate has a molecular weight of 278.32 g/mol, XLogP of 0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-ethyl-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]imidazole-4-carboxylate is sourced from PubChem (CID 106302530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).