prop-2-enyl 5-methyl-1-(3-methylcyclohexyl)triazole-4-carboxylate

C14H21N3O2 — CID 103114452

IUPACprop-2-enyl 5-methyl-1-(3-methylcyclohexyl)triazole-4-carboxylate
SMILESC=CCOC(=O)c1nnn(C2CCCC(C)C2)c1C
InChIInChI=1S/C14H21N3O2/c1-4-8-19-14(18)13-11(3)17(16-15-13)12-7-5-6-10(2)9-12/h4,10,12H,1,5-9H2,2-3H3
InChIKeyQHEKDIZXPZNTFH-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.68
Rot. Bonds4

About prop-2-enyl 5-methyl-1-(3-methylcyclohexyl)triazole-4-carboxylate

prop-2-enyl 5-methyl-1-(3-methylcyclohexyl)triazole-4-carboxylate (PubChem CID 103114452) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is prop-2-enyl 5-methyl-1-(3-methylcyclohexyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 5-methyl-1-(3-methylcyclohexyl)triazole-4-carboxylate
PubChem CID103114452
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Nameprop-2-enyl 5-methyl-1-(3-methylcyclohexyl)triazole-4-carboxylate
SMILESC=CCOC(=O)c1nnn(C2CCCC(C)C2)c1C
InChIInChI=1S/C14H21N3O2/c1-4-8-19-14(18)13-11(3)17(16-15-13)12-7-5-6-10(2)9-12/h4,10,12H,1,5-9H2,2-3H3
InChIKeyQHEKDIZXPZNTFH-UHFFFAOYSA-N
XLogP2.68
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-methyl-1-(3-methylcyclohexyl)triazole-4-carboxylate?
The IUPAC name of prop-2-enyl 5-methyl-1-(3-methylcyclohexyl)triazole-4-carboxylate (CID 103114452) is prop-2-enyl 5-methyl-1-(3-methylcyclohexyl)triazole-4-carboxylate.
What is the SMILES notation for prop-2-enyl 5-methyl-1-(3-methylcyclohexyl)triazole-4-carboxylate?
The canonical SMILES for prop-2-enyl 5-methyl-1-(3-methylcyclohexyl)triazole-4-carboxylate is C=CCOC(=O)c1nnn(C2CCCC(C)C2)c1C.
What is the InChIKey of prop-2-enyl 5-methyl-1-(3-methylcyclohexyl)triazole-4-carboxylate?
The InChIKey is QHEKDIZXPZNTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-4-8-19-14(18)13-11(3)17(16-15-13)12-7-5-6-10(2)9-12/h4,10,12H,1,5-9H2,2-3H3.
What are the key properties of prop-2-enyl 5-methyl-1-(3-methylcyclohexyl)triazole-4-carboxylate?
prop-2-enyl 5-methyl-1-(3-methylcyclohexyl)triazole-4-carboxylate has a molecular weight of 263.34 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-methyl-1-(3-methylcyclohexyl)triazole-4-carboxylate is sourced from PubChem (CID 103114452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).