1-(2,2-dimethylpropyl)-4-(4-methoxyphenyl)triazole

C14H19N3O — CID 129189733

IUPAC1-(2,2-dimethylpropyl)-4-(4-methoxyphenyl)triazole
SMILESCOc1ccc(-c2cn(CC(C)(C)C)nn2)cc1
InChIInChI=1S/C14H19N3O/c1-14(2,3)10-17-9-13(15-16-17)11-5-7-12(18-4)8-6-11/h5-9H,10H2,1-4H3
InChIKeyLMOMRECDYQICIF-UHFFFAOYSA-N
MW245.33 g/mol
LogP3.00
Rot. Bonds3

About 1-(2,2-dimethylpropyl)-4-(4-methoxyphenyl)triazole

1-(2,2-dimethylpropyl)-4-(4-methoxyphenyl)triazole (PubChem CID 129189733) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-4-(4-methoxyphenyl)triazole.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-4-(4-methoxyphenyl)triazole
PubChem CID129189733
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name1-(2,2-dimethylpropyl)-4-(4-methoxyphenyl)triazole
SMILESCOc1ccc(-c2cn(CC(C)(C)C)nn2)cc1
InChIInChI=1S/C14H19N3O/c1-14(2,3)10-17-9-13(15-16-17)11-5-7-12(18-4)8-6-11/h5-9H,10H2,1-4H3
InChIKeyLMOMRECDYQICIF-UHFFFAOYSA-N
XLogP3.00
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-4-(4-methoxyphenyl)triazole?
The IUPAC name of 1-(2,2-dimethylpropyl)-4-(4-methoxyphenyl)triazole (CID 129189733) is 1-(2,2-dimethylpropyl)-4-(4-methoxyphenyl)triazole.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-4-(4-methoxyphenyl)triazole?
The canonical SMILES for 1-(2,2-dimethylpropyl)-4-(4-methoxyphenyl)triazole is COc1ccc(-c2cn(CC(C)(C)C)nn2)cc1.
What is the InChIKey of 1-(2,2-dimethylpropyl)-4-(4-methoxyphenyl)triazole?
The InChIKey is LMOMRECDYQICIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-14(2,3)10-17-9-13(15-16-17)11-5-7-12(18-4)8-6-11/h5-9H,10H2,1-4H3.
What are the key properties of 1-(2,2-dimethylpropyl)-4-(4-methoxyphenyl)triazole?
1-(2,2-dimethylpropyl)-4-(4-methoxyphenyl)triazole has a molecular weight of 245.33 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-4-(4-methoxyphenyl)triazole is sourced from PubChem (CID 129189733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).