1-ethyl-4-[[3-(2-methylpropyl)phenyl]methyl]triazole

C15H21N3 — CID 126551634

IUPAC1-ethyl-4-[[3-(2-methylpropyl)phenyl]methyl]triazole
SMILESCCn1cc(Cc2cccc(CC(C)C)c2)nn1
InChIInChI=1S/C15H21N3/c1-4-18-11-15(16-17-18)10-14-7-5-6-13(9-14)8-12(2)3/h5-7,9,11-12H,4,8,10H2,1-3H3
InChIKeyVCPWCQMBFQWYKX-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.09
Rot. Bonds5

About 1-ethyl-4-[[3-(2-methylpropyl)phenyl]methyl]triazole

1-ethyl-4-[[3-(2-methylpropyl)phenyl]methyl]triazole (PubChem CID 126551634) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 1-ethyl-4-[[3-(2-methylpropyl)phenyl]methyl]triazole.

Molecular Properties

Compound Name1-ethyl-4-[[3-(2-methylpropyl)phenyl]methyl]triazole
PubChem CID126551634
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name1-ethyl-4-[[3-(2-methylpropyl)phenyl]methyl]triazole
SMILESCCn1cc(Cc2cccc(CC(C)C)c2)nn1
InChIInChI=1S/C15H21N3/c1-4-18-11-15(16-17-18)10-14-7-5-6-13(9-14)8-12(2)3/h5-7,9,11-12H,4,8,10H2,1-3H3
InChIKeyVCPWCQMBFQWYKX-UHFFFAOYSA-N
XLogP3.09
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[[3-(2-methylpropyl)phenyl]methyl]triazole?
The IUPAC name of 1-ethyl-4-[[3-(2-methylpropyl)phenyl]methyl]triazole (CID 126551634) is 1-ethyl-4-[[3-(2-methylpropyl)phenyl]methyl]triazole.
What is the SMILES notation for 1-ethyl-4-[[3-(2-methylpropyl)phenyl]methyl]triazole?
The canonical SMILES for 1-ethyl-4-[[3-(2-methylpropyl)phenyl]methyl]triazole is CCn1cc(Cc2cccc(CC(C)C)c2)nn1.
What is the InChIKey of 1-ethyl-4-[[3-(2-methylpropyl)phenyl]methyl]triazole?
The InChIKey is VCPWCQMBFQWYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-4-18-11-15(16-17-18)10-14-7-5-6-13(9-14)8-12(2)3/h5-7,9,11-12H,4,8,10H2,1-3H3.
What are the key properties of 1-ethyl-4-[[3-(2-methylpropyl)phenyl]methyl]triazole?
1-ethyl-4-[[3-(2-methylpropyl)phenyl]methyl]triazole has a molecular weight of 243.35 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[[3-(2-methylpropyl)phenyl]methyl]triazole is sourced from PubChem (CID 126551634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).