methyl 5-(3-methylcyclohexyl)-2H-triazole-4-carboxylate

C11H17N3O2 — CID 165462300

IUPACmethyl 5-(3-methylcyclohexyl)-2H-triazole-4-carboxylate
SMILESCOC(=O)c1n[nH]nc1C1CCCC(C)C1
InChIInChI=1S/C11H17N3O2/c1-7-4-3-5-8(6-7)9-10(11(15)16-2)13-14-12-9/h7-8H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyPUTWSXHOPIYQNG-UHFFFAOYSA-N
MW223.28 g/mol
LogP1.88
Rot. Bonds2

About methyl 5-(3-methylcyclohexyl)-2H-triazole-4-carboxylate

methyl 5-(3-methylcyclohexyl)-2H-triazole-4-carboxylate (PubChem CID 165462300) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is methyl 5-(3-methylcyclohexyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-methylcyclohexyl)-2H-triazole-4-carboxylate
PubChem CID165462300
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Namemethyl 5-(3-methylcyclohexyl)-2H-triazole-4-carboxylate
SMILESCOC(=O)c1n[nH]nc1C1CCCC(C)C1
InChIInChI=1S/C11H17N3O2/c1-7-4-3-5-8(6-7)9-10(11(15)16-2)13-14-12-9/h7-8H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyPUTWSXHOPIYQNG-UHFFFAOYSA-N
XLogP1.88
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-methylcyclohexyl)-2H-triazole-4-carboxylate?
The IUPAC name of methyl 5-(3-methylcyclohexyl)-2H-triazole-4-carboxylate (CID 165462300) is methyl 5-(3-methylcyclohexyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for methyl 5-(3-methylcyclohexyl)-2H-triazole-4-carboxylate?
The canonical SMILES for methyl 5-(3-methylcyclohexyl)-2H-triazole-4-carboxylate is COC(=O)c1n[nH]nc1C1CCCC(C)C1.
What is the InChIKey of methyl 5-(3-methylcyclohexyl)-2H-triazole-4-carboxylate?
The InChIKey is PUTWSXHOPIYQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-7-4-3-5-8(6-7)9-10(11(15)16-2)13-14-12-9/h7-8H,3-6H2,1-2H3,(H,12,13,14).
What are the key properties of methyl 5-(3-methylcyclohexyl)-2H-triazole-4-carboxylate?
methyl 5-(3-methylcyclohexyl)-2H-triazole-4-carboxylate has a molecular weight of 223.28 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-methylcyclohexyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 165462300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).