1-benzyl-4-butyl-5-(2-methylphenyl)triazole

C20H23N3 — CID 102474944

IUPAC1-benzyl-4-butyl-5-(2-methylphenyl)triazole
SMILESCCCCc1nnn(Cc2ccccc2)c1-c1ccccc1C
InChIInChI=1S/C20H23N3/c1-3-4-14-19-20(18-13-9-8-10-16(18)2)23(22-21-19)15-17-11-6-5-7-12-17/h5-13H,3-4,14-15H2,1-2H3
InChIKeyGUAYDOAVWRJXJE-UHFFFAOYSA-N
MW305.43 g/mol
LogP4.64
Rot. Bonds6

About 1-benzyl-4-butyl-5-(2-methylphenyl)triazole

1-benzyl-4-butyl-5-(2-methylphenyl)triazole (PubChem CID 102474944) has the molecular formula C20H23N3 and a molecular weight of 305.43 g/mol. Its IUPAC name is 1-benzyl-4-butyl-5-(2-methylphenyl)triazole.

Molecular Properties

Compound Name1-benzyl-4-butyl-5-(2-methylphenyl)triazole
PubChem CID102474944
Molecular FormulaC20H23N3
Molecular Weight305.43 g/mol
Exact Mass305.19
IUPAC Name1-benzyl-4-butyl-5-(2-methylphenyl)triazole
SMILESCCCCc1nnn(Cc2ccccc2)c1-c1ccccc1C
InChIInChI=1S/C20H23N3/c1-3-4-14-19-20(18-13-9-8-10-16(18)2)23(22-21-19)15-17-11-6-5-7-12-17/h5-13H,3-4,14-15H2,1-2H3
InChIKeyGUAYDOAVWRJXJE-UHFFFAOYSA-N
XLogP4.64
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-butyl-5-(2-methylphenyl)triazole?
The IUPAC name of 1-benzyl-4-butyl-5-(2-methylphenyl)triazole (CID 102474944) is 1-benzyl-4-butyl-5-(2-methylphenyl)triazole.
What is the SMILES notation for 1-benzyl-4-butyl-5-(2-methylphenyl)triazole?
The canonical SMILES for 1-benzyl-4-butyl-5-(2-methylphenyl)triazole is CCCCc1nnn(Cc2ccccc2)c1-c1ccccc1C.
What is the InChIKey of 1-benzyl-4-butyl-5-(2-methylphenyl)triazole?
The InChIKey is GUAYDOAVWRJXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3/c1-3-4-14-19-20(18-13-9-8-10-16(18)2)23(22-21-19)15-17-11-6-5-7-12-17/h5-13H,3-4,14-15H2,1-2H3.
What are the key properties of 1-benzyl-4-butyl-5-(2-methylphenyl)triazole?
1-benzyl-4-butyl-5-(2-methylphenyl)triazole has a molecular weight of 305.43 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-butyl-5-(2-methylphenyl)triazole is sourced from PubChem (CID 102474944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).