ethyl 1-[1-[(1-cyanocyclohexyl)methyl]triazol-4-yl]cyclobutane-1-carboxylate

C17H24N4O2 — CID 167932207

IUPACethyl 1-[1-[(1-cyanocyclohexyl)methyl]triazol-4-yl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(c2cn(CC3(C#N)CCCCC3)nn2)CCC1
InChIInChI=1S/C17H24N4O2/c1-2-23-15(22)17(9-6-10-17)14-11-21(20-19-14)13-16(12-18)7-4-3-5-8-16/h11H,2-10,13H2,1H3
InChIKeyHTUPLYRDPIPACK-UHFFFAOYSA-N
MW316.41 g/mol
LogP2.74
Rot. Bonds5

About ethyl 1-[1-[(1-cyanocyclohexyl)methyl]triazol-4-yl]cyclobutane-1-carboxylate

ethyl 1-[1-[(1-cyanocyclohexyl)methyl]triazol-4-yl]cyclobutane-1-carboxylate (PubChem CID 167932207) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is ethyl 1-[1-[(1-cyanocyclohexyl)methyl]triazol-4-yl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[(1-cyanocyclohexyl)methyl]triazol-4-yl]cyclobutane-1-carboxylate
PubChem CID167932207
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Nameethyl 1-[1-[(1-cyanocyclohexyl)methyl]triazol-4-yl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(c2cn(CC3(C#N)CCCCC3)nn2)CCC1
InChIInChI=1S/C17H24N4O2/c1-2-23-15(22)17(9-6-10-17)14-11-21(20-19-14)13-16(12-18)7-4-3-5-8-16/h11H,2-10,13H2,1H3
InChIKeyHTUPLYRDPIPACK-UHFFFAOYSA-N
XLogP2.74
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[(1-cyanocyclohexyl)methyl]triazol-4-yl]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-[1-[(1-cyanocyclohexyl)methyl]triazol-4-yl]cyclobutane-1-carboxylate (CID 167932207) is ethyl 1-[1-[(1-cyanocyclohexyl)methyl]triazol-4-yl]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-[1-[(1-cyanocyclohexyl)methyl]triazol-4-yl]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-[1-[(1-cyanocyclohexyl)methyl]triazol-4-yl]cyclobutane-1-carboxylate is CCOC(=O)C1(c2cn(CC3(C#N)CCCCC3)nn2)CCC1.
What is the InChIKey of ethyl 1-[1-[(1-cyanocyclohexyl)methyl]triazol-4-yl]cyclobutane-1-carboxylate?
The InChIKey is HTUPLYRDPIPACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-2-23-15(22)17(9-6-10-17)14-11-21(20-19-14)13-16(12-18)7-4-3-5-8-16/h11H,2-10,13H2,1H3.
What are the key properties of ethyl 1-[1-[(1-cyanocyclohexyl)methyl]triazol-4-yl]cyclobutane-1-carboxylate?
ethyl 1-[1-[(1-cyanocyclohexyl)methyl]triazol-4-yl]cyclobutane-1-carboxylate has a molecular weight of 316.41 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[(1-cyanocyclohexyl)methyl]triazol-4-yl]cyclobutane-1-carboxylate is sourced from PubChem (CID 167932207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).