ethyl 1-(4-tert-butyl-4-propan-2-ylcyclohexyl)triazole-4-carboxylate

C18H31N3O2 — CID 130230259

IUPACethyl 1-(4-tert-butyl-4-propan-2-ylcyclohexyl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(C2CCC(C(C)C)(C(C)(C)C)CC2)nn1
InChIInChI=1S/C18H31N3O2/c1-7-23-16(22)15-12-21(20-19-15)14-8-10-18(11-9-14,13(2)3)17(4,5)6/h12-14H,7-11H2,1-6H3
InChIKeyBOBJWFUVEYRIEP-UHFFFAOYSA-N
MW321.47 g/mol
LogP4.26
Rot. Bonds4

About ethyl 1-(4-tert-butyl-4-propan-2-ylcyclohexyl)triazole-4-carboxylate

ethyl 1-(4-tert-butyl-4-propan-2-ylcyclohexyl)triazole-4-carboxylate (PubChem CID 130230259) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is ethyl 1-(4-tert-butyl-4-propan-2-ylcyclohexyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-tert-butyl-4-propan-2-ylcyclohexyl)triazole-4-carboxylate
PubChem CID130230259
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Nameethyl 1-(4-tert-butyl-4-propan-2-ylcyclohexyl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(C2CCC(C(C)C)(C(C)(C)C)CC2)nn1
InChIInChI=1S/C18H31N3O2/c1-7-23-16(22)15-12-21(20-19-15)14-8-10-18(11-9-14,13(2)3)17(4,5)6/h12-14H,7-11H2,1-6H3
InChIKeyBOBJWFUVEYRIEP-UHFFFAOYSA-N
XLogP4.26
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-tert-butyl-4-propan-2-ylcyclohexyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-tert-butyl-4-propan-2-ylcyclohexyl)triazole-4-carboxylate (CID 130230259) is ethyl 1-(4-tert-butyl-4-propan-2-ylcyclohexyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-tert-butyl-4-propan-2-ylcyclohexyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-tert-butyl-4-propan-2-ylcyclohexyl)triazole-4-carboxylate is CCOC(=O)c1cn(C2CCC(C(C)C)(C(C)(C)C)CC2)nn1.
What is the InChIKey of ethyl 1-(4-tert-butyl-4-propan-2-ylcyclohexyl)triazole-4-carboxylate?
The InChIKey is BOBJWFUVEYRIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-7-23-16(22)15-12-21(20-19-15)14-8-10-18(11-9-14,13(2)3)17(4,5)6/h12-14H,7-11H2,1-6H3.
What are the key properties of ethyl 1-(4-tert-butyl-4-propan-2-ylcyclohexyl)triazole-4-carboxylate?
ethyl 1-(4-tert-butyl-4-propan-2-ylcyclohexyl)triazole-4-carboxylate has a molecular weight of 321.47 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-tert-butyl-4-propan-2-ylcyclohexyl)triazole-4-carboxylate is sourced from PubChem (CID 130230259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).