methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-triazole-3-carboxylate

C11H18N4O4 — CID 129052403

IUPACmethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CCNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C11H18N4O4/c1-11(2,3)19-10(17)12-5-6-15-7-13-8(14-15)9(16)18-4/h7H,5-6H2,1-4H3,(H,12,17)
InChIKeyHKYHWNSUDJKQBJ-UHFFFAOYSA-N
MW270.29 g/mol
LogP0.59
Rot. Bonds4

About methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-triazole-3-carboxylate

methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-triazole-3-carboxylate (PubChem CID 129052403) has the molecular formula C11H18N4O4 and a molecular weight of 270.29 g/mol. Its IUPAC name is methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-triazole-3-carboxylate
PubChem CID129052403
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Namemethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CCNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C11H18N4O4/c1-11(2,3)19-10(17)12-5-6-15-7-13-8(14-15)9(16)18-4/h7H,5-6H2,1-4H3,(H,12,17)
InChIKeyHKYHWNSUDJKQBJ-UHFFFAOYSA-N
XLogP0.59
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-triazole-3-carboxylate (CID 129052403) is methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(CCNC(=O)OC(C)(C)C)n1.
What is the InChIKey of methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is HKYHWNSUDJKQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4/c1-11(2,3)19-10(17)12-5-6-15-7-13-8(14-15)9(16)18-4/h7H,5-6H2,1-4H3,(H,12,17).
What are the key properties of methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-triazole-3-carboxylate?
methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 270.29 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 129052403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).