ethyl 1-[4,4-di(propan-2-yl)cyclohexyl]triazole-4-carboxylate

C17H29N3O2 — CID 130233619

IUPACethyl 1-[4,4-di(propan-2-yl)cyclohexyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(C2CCC(C(C)C)(C(C)C)CC2)nn1
InChIInChI=1S/C17H29N3O2/c1-6-22-16(21)15-11-20(19-18-15)14-7-9-17(10-8-14,12(2)3)13(4)5/h11-14H,6-10H2,1-5H3
InChIKeyUDUPHRWKLKDMJE-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.87
Rot. Bonds5

About ethyl 1-[4,4-di(propan-2-yl)cyclohexyl]triazole-4-carboxylate

ethyl 1-[4,4-di(propan-2-yl)cyclohexyl]triazole-4-carboxylate (PubChem CID 130233619) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is ethyl 1-[4,4-di(propan-2-yl)cyclohexyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4,4-di(propan-2-yl)cyclohexyl]triazole-4-carboxylate
PubChem CID130233619
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Nameethyl 1-[4,4-di(propan-2-yl)cyclohexyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(C2CCC(C(C)C)(C(C)C)CC2)nn1
InChIInChI=1S/C17H29N3O2/c1-6-22-16(21)15-11-20(19-18-15)14-7-9-17(10-8-14,12(2)3)13(4)5/h11-14H,6-10H2,1-5H3
InChIKeyUDUPHRWKLKDMJE-UHFFFAOYSA-N
XLogP3.87
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4,4-di(propan-2-yl)cyclohexyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[4,4-di(propan-2-yl)cyclohexyl]triazole-4-carboxylate (CID 130233619) is ethyl 1-[4,4-di(propan-2-yl)cyclohexyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4,4-di(propan-2-yl)cyclohexyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4,4-di(propan-2-yl)cyclohexyl]triazole-4-carboxylate is CCOC(=O)c1cn(C2CCC(C(C)C)(C(C)C)CC2)nn1.
What is the InChIKey of ethyl 1-[4,4-di(propan-2-yl)cyclohexyl]triazole-4-carboxylate?
The InChIKey is UDUPHRWKLKDMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-6-22-16(21)15-11-20(19-18-15)14-7-9-17(10-8-14,12(2)3)13(4)5/h11-14H,6-10H2,1-5H3.
What are the key properties of ethyl 1-[4,4-di(propan-2-yl)cyclohexyl]triazole-4-carboxylate?
ethyl 1-[4,4-di(propan-2-yl)cyclohexyl]triazole-4-carboxylate has a molecular weight of 307.44 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4,4-di(propan-2-yl)cyclohexyl]triazole-4-carboxylate is sourced from PubChem (CID 130233619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).