(3-methylcyclohexyl) 1-benzyltriazole-4-carboxylate

C17H21N3O2 — CID 78839377

IUPAC(3-methylcyclohexyl) 1-benzyltriazole-4-carboxylate
SMILESCC1CCCC(OC(=O)c2cn(Cc3ccccc3)nn2)C1
InChIInChI=1S/C17H21N3O2/c1-13-6-5-9-15(10-13)22-17(21)16-12-20(19-18-16)11-14-7-3-2-4-8-14/h2-4,7-8,12-13,15H,5-6,9-11H2,1H3
InChIKeyVVXTWVZFOJBUGA-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.06
Rot. Bonds4

About (3-methylcyclohexyl) 1-benzyltriazole-4-carboxylate

(3-methylcyclohexyl) 1-benzyltriazole-4-carboxylate (PubChem CID 78839377) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is (3-methylcyclohexyl) 1-benzyltriazole-4-carboxylate.

Molecular Properties

Compound Name(3-methylcyclohexyl) 1-benzyltriazole-4-carboxylate
PubChem CID78839377
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name(3-methylcyclohexyl) 1-benzyltriazole-4-carboxylate
SMILESCC1CCCC(OC(=O)c2cn(Cc3ccccc3)nn2)C1
InChIInChI=1S/C17H21N3O2/c1-13-6-5-9-15(10-13)22-17(21)16-12-20(19-18-16)11-14-7-3-2-4-8-14/h2-4,7-8,12-13,15H,5-6,9-11H2,1H3
InChIKeyVVXTWVZFOJBUGA-UHFFFAOYSA-N
XLogP3.06
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohexyl) 1-benzyltriazole-4-carboxylate?
The IUPAC name of (3-methylcyclohexyl) 1-benzyltriazole-4-carboxylate (CID 78839377) is (3-methylcyclohexyl) 1-benzyltriazole-4-carboxylate.
What is the SMILES notation for (3-methylcyclohexyl) 1-benzyltriazole-4-carboxylate?
The canonical SMILES for (3-methylcyclohexyl) 1-benzyltriazole-4-carboxylate is CC1CCCC(OC(=O)c2cn(Cc3ccccc3)nn2)C1.
What is the InChIKey of (3-methylcyclohexyl) 1-benzyltriazole-4-carboxylate?
The InChIKey is VVXTWVZFOJBUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-13-6-5-9-15(10-13)22-17(21)16-12-20(19-18-16)11-14-7-3-2-4-8-14/h2-4,7-8,12-13,15H,5-6,9-11H2,1H3.
What are the key properties of (3-methylcyclohexyl) 1-benzyltriazole-4-carboxylate?
(3-methylcyclohexyl) 1-benzyltriazole-4-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohexyl) 1-benzyltriazole-4-carboxylate is sourced from PubChem (CID 78839377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).