ethyl 1-(4-ethylcyclohexyl)-5-propan-2-yltriazole-4-carboxylate

C16H27N3O2 — CID 103105218

IUPACethyl 1-(4-ethylcyclohexyl)-5-propan-2-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C2CCC(CC)CC2)c1C(C)C
InChIInChI=1S/C16H27N3O2/c1-5-12-7-9-13(10-8-12)19-15(11(3)4)14(17-18-19)16(20)21-6-2/h11-13H,5-10H2,1-4H3
InChIKeyWCNRAXNYDPEWBH-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.72
Rot. Bonds5

About ethyl 1-(4-ethylcyclohexyl)-5-propan-2-yltriazole-4-carboxylate

ethyl 1-(4-ethylcyclohexyl)-5-propan-2-yltriazole-4-carboxylate (PubChem CID 103105218) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is ethyl 1-(4-ethylcyclohexyl)-5-propan-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-ethylcyclohexyl)-5-propan-2-yltriazole-4-carboxylate
PubChem CID103105218
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Nameethyl 1-(4-ethylcyclohexyl)-5-propan-2-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C2CCC(CC)CC2)c1C(C)C
InChIInChI=1S/C16H27N3O2/c1-5-12-7-9-13(10-8-12)19-15(11(3)4)14(17-18-19)16(20)21-6-2/h11-13H,5-10H2,1-4H3
InChIKeyWCNRAXNYDPEWBH-UHFFFAOYSA-N
XLogP3.72
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(2-ethylcyclohexyl)-5-propan-2-yltriazole-4-carboxylate
CID 103105252
ethyl 5-(difluoromethyl)-1-(3-ethylcyclohexyl)triazole-4-carboxylate
CID 102644921
ethyl 1-(4-ethylcyclohexyl)tetrazole-5-carboxylate
CID 79318241
ethyl 1-(2-amino-2-oxoethyl)-5-propan-2-yltriazole-4-carboxylate
CID 103105248
ethyl 1-[(5-oxopyrrolidin-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 107530787
1-cyclopentyl-5-propan-2-yltriazole-4-carboxylic acid
CID 62054360
ethyl 1-(2-ethyl-2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate
CID 103105311
ethyl 1-[2-(methylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylate
CID 103105359
ethyl 1-[3-(oxolan-2-yl)propyl]-5-propan-2-yltriazole-4-carboxylate
CID 103105219
ethyl 5-methyl-1-(3-methylbutyl)triazole-4-carboxylate
CID 103104931
ethyl 5-(aminomethyl)-1-(oxan-4-yl)triazole-4-carboxylate
CID 103111751
2-methylpropyl 5-methyl-1-(oxan-4-yl)triazole-4-carboxylate
CID 103113301

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-ethylcyclohexyl)-5-propan-2-yltriazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-ethylcyclohexyl)-5-propan-2-yltriazole-4-carboxylate (CID 103105218) is ethyl 1-(4-ethylcyclohexyl)-5-propan-2-yltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-ethylcyclohexyl)-5-propan-2-yltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-ethylcyclohexyl)-5-propan-2-yltriazole-4-carboxylate is CCOC(=O)c1nnn(C2CCC(CC)CC2)c1C(C)C.
What is the InChIKey of ethyl 1-(4-ethylcyclohexyl)-5-propan-2-yltriazole-4-carboxylate?
The InChIKey is WCNRAXNYDPEWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-5-12-7-9-13(10-8-12)19-15(11(3)4)14(17-18-19)16(20)21-6-2/h11-13H,5-10H2,1-4H3.
What are the key properties of ethyl 1-(4-ethylcyclohexyl)-5-propan-2-yltriazole-4-carboxylate?
ethyl 1-(4-ethylcyclohexyl)-5-propan-2-yltriazole-4-carboxylate has a molecular weight of 293.41 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-ethylcyclohexyl)-5-propan-2-yltriazole-4-carboxylate is sourced from PubChem (CID 103105218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).