methyl 1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methylamino]cyclobutane-1-carboxylate

C13H22N4O2 — CID 86789327

IUPACmethyl 1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methylamino]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(NCc2nnc(C(C)C)n2C)CCC1
InChIInChI=1S/C13H22N4O2/c1-9(2)11-16-15-10(17(11)3)8-14-13(6-5-7-13)12(18)19-4/h9,14H,5-8H2,1-4H3
InChIKeyIZGKQYDEZYRGFO-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.12
Rot. Bonds5

About methyl 1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methylamino]cyclobutane-1-carboxylate

methyl 1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methylamino]cyclobutane-1-carboxylate (PubChem CID 86789327) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is methyl 1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methylamino]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methylamino]cyclobutane-1-carboxylate
PubChem CID86789327
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Namemethyl 1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methylamino]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(NCc2nnc(C(C)C)n2C)CCC1
InChIInChI=1S/C13H22N4O2/c1-9(2)11-16-15-10(17(11)3)8-14-13(6-5-7-13)12(18)19-4/h9,14H,5-8H2,1-4H3
InChIKeyIZGKQYDEZYRGFO-UHFFFAOYSA-N
XLogP1.12
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methylamino]cyclobutane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methylamino]cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methylamino]cyclobutane-1-carboxylate (CID 86789327) is methyl 1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methylamino]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methylamino]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methylamino]cyclobutane-1-carboxylate is COC(=O)C1(NCc2nnc(C(C)C)n2C)CCC1.
What is the InChIKey of methyl 1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methylamino]cyclobutane-1-carboxylate?
The InChIKey is IZGKQYDEZYRGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-9(2)11-16-15-10(17(11)3)8-14-13(6-5-7-13)12(18)19-4/h9,14H,5-8H2,1-4H3.
What are the key properties of methyl 1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methylamino]cyclobutane-1-carboxylate?
methyl 1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methylamino]cyclobutane-1-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methylamino]cyclobutane-1-carboxylate is sourced from PubChem (CID 86789327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).