4-butyl-1-[(3-phenoxyphenyl)methyl]triazole

C19H21N3O — CID 54597743

IUPAC4-butyl-1-[(3-phenoxyphenyl)methyl]triazole
SMILESCCCCc1cn(Cc2cccc(Oc3ccccc3)c2)nn1
InChIInChI=1S/C19H21N3O/c1-2-3-9-17-15-22(21-20-17)14-16-8-7-12-19(13-16)23-18-10-5-4-6-11-18/h4-8,10-13,15H,2-3,9,14H2,1H3
InChIKeyAKKQBLVQZBSJKK-UHFFFAOYSA-N
MW307.40 g/mol
LogP4.46
Rot. Bonds7

About 4-butyl-1-[(3-phenoxyphenyl)methyl]triazole

4-butyl-1-[(3-phenoxyphenyl)methyl]triazole (PubChem CID 54597743) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 4-butyl-1-[(3-phenoxyphenyl)methyl]triazole.

Molecular Properties

Compound Name4-butyl-1-[(3-phenoxyphenyl)methyl]triazole
PubChem CID54597743
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name4-butyl-1-[(3-phenoxyphenyl)methyl]triazole
SMILESCCCCc1cn(Cc2cccc(Oc3ccccc3)c2)nn1
InChIInChI=1S/C19H21N3O/c1-2-3-9-17-15-22(21-20-17)14-16-8-7-12-19(13-16)23-18-10-5-4-6-11-18/h4-8,10-13,15H,2-3,9,14H2,1H3
InChIKeyAKKQBLVQZBSJKK-UHFFFAOYSA-N
XLogP4.46
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-[(3-phenoxyphenyl)methyl]triazole?
The IUPAC name of 4-butyl-1-[(3-phenoxyphenyl)methyl]triazole (CID 54597743) is 4-butyl-1-[(3-phenoxyphenyl)methyl]triazole.
What is the SMILES notation for 4-butyl-1-[(3-phenoxyphenyl)methyl]triazole?
The canonical SMILES for 4-butyl-1-[(3-phenoxyphenyl)methyl]triazole is CCCCc1cn(Cc2cccc(Oc3ccccc3)c2)nn1.
What is the InChIKey of 4-butyl-1-[(3-phenoxyphenyl)methyl]triazole?
The InChIKey is AKKQBLVQZBSJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c1-2-3-9-17-15-22(21-20-17)14-16-8-7-12-19(13-16)23-18-10-5-4-6-11-18/h4-8,10-13,15H,2-3,9,14H2,1H3.
What are the key properties of 4-butyl-1-[(3-phenoxyphenyl)methyl]triazole?
4-butyl-1-[(3-phenoxyphenyl)methyl]triazole has a molecular weight of 307.40 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-[(3-phenoxyphenyl)methyl]triazole is sourced from PubChem (CID 54597743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).