[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-methyltriazole-4-carboxylate

C14H23N3O2 — CID 167903087

IUPAC[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-methyltriazole-4-carboxylate
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1cn(C)nn1
InChIInChI=1S/C14H23N3O2/c1-9(2)11-6-5-10(3)7-13(11)19-14(18)12-8-17(4)16-15-12/h8-11,13H,5-7H2,1-4H3/t10-,11-,13+/m1/s1
InChIKeyLJWLEWKLFGBPBY-WZRBSPASSA-N
MW265.36 g/mol
LogP2.43
Rot. Bonds3

About [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-methyltriazole-4-carboxylate

[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-methyltriazole-4-carboxylate (PubChem CID 167903087) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-methyltriazole-4-carboxylate
PubChem CID167903087
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-methyltriazole-4-carboxylate
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1cn(C)nn1
InChIInChI=1S/C14H23N3O2/c1-9(2)11-6-5-10(3)7-13(11)19-14(18)12-8-17(4)16-15-12/h8-11,13H,5-7H2,1-4H3/t10-,11-,13+/m1/s1
InChIKeyLJWLEWKLFGBPBY-WZRBSPASSA-N
XLogP2.43
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,5S)-2-isopropyl-5-methyl-cyclohexyl] pyrazine-2-carboxylate
CID 485619
Ethyl 1-(2-methyloctyl)triazole-4-carboxylate
CID 126684130
Ethyl 1-(4-tert-butyl-4-propan-2-ylcyclohexyl)triazole-4-carboxylate
CID 130230259
Ethyl 1-[4,4-di(propan-2-yl)cyclohexyl]triazole-4-carboxylate
CID 130233619
ethyl 1-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]triazole-4-carboxylate
CID 140777119
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] pyrazine-2-carboxylate
CID 21147893
(5-Methyl-2-propan-2-ylcyclohexyl) pyrazine-2-carboxylate
CID 42938857
1-[2-(4-Methylcyclohexyl)oxyethyl]triazole-4-carboxylic acid
CID 43151030
1-[2-(2-Ethylcyclohexyl)oxyethyl]triazole-4-carboxylic acid
CID 43151031
1-[2-(2-Methylcyclohexyl)oxyethyl]triazole-4-carboxylic acid
CID 43151032
1-[2-(5-Methyl-2-propan-2-ylcyclohexyl)oxyethyl]triazole-4-carboxylic acid
CID 43151040
1-[2-(3,3,5-Trimethylcyclohexyl)oxyethyl]triazole-4-carboxylic acid
CID 43151052

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-methyltriazole-4-carboxylate?
The IUPAC name of [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-methyltriazole-4-carboxylate (CID 167903087) is [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-methyltriazole-4-carboxylate.
What is the SMILES notation for [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-methyltriazole-4-carboxylate?
The canonical SMILES for [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-methyltriazole-4-carboxylate is CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1cn(C)nn1.
What is the InChIKey of [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-methyltriazole-4-carboxylate?
The InChIKey is LJWLEWKLFGBPBY-WZRBSPASSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-9(2)11-6-5-10(3)7-13(11)19-14(18)12-8-17(4)16-15-12/h8-11,13H,5-7H2,1-4H3/t10-,11-,13+/m1/s1.
What are the key properties of [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-methyltriazole-4-carboxylate?
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-methyltriazole-4-carboxylate has a molecular weight of 265.36 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-methyltriazole-4-carboxylate is sourced from PubChem (CID 167903087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).