5-benzyl-4-butyl-1-phenyltriazole

C19H21N3 — CID 102421012

IUPAC5-benzyl-4-butyl-1-phenyltriazole
SMILESCCCCc1nnn(-c2ccccc2)c1Cc1ccccc1
InChIInChI=1S/C19H21N3/c1-2-3-14-18-19(15-16-10-6-4-7-11-16)22(21-20-18)17-12-8-5-9-13-17/h4-13H,2-3,14-15H2,1H3
InChIKeyPKRZVOTUVLIMHZ-UHFFFAOYSA-N
MW291.40 g/mol
LogP4.20
Rot. Bonds6

About 5-benzyl-4-butyl-1-phenyltriazole

5-benzyl-4-butyl-1-phenyltriazole (PubChem CID 102421012) has the molecular formula C19H21N3 and a molecular weight of 291.40 g/mol. Its IUPAC name is 5-benzyl-4-butyl-1-phenyltriazole.

Molecular Properties

Compound Name5-benzyl-4-butyl-1-phenyltriazole
PubChem CID102421012
Molecular FormulaC19H21N3
Molecular Weight291.40 g/mol
Exact Mass291.17
IUPAC Name5-benzyl-4-butyl-1-phenyltriazole
SMILESCCCCc1nnn(-c2ccccc2)c1Cc1ccccc1
InChIInChI=1S/C19H21N3/c1-2-3-14-18-19(15-16-10-6-4-7-11-16)22(21-20-18)17-12-8-5-9-13-17/h4-13H,2-3,14-15H2,1H3
InChIKeyPKRZVOTUVLIMHZ-UHFFFAOYSA-N
XLogP4.20
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-butyl-1-phenyltriazole?
The IUPAC name of 5-benzyl-4-butyl-1-phenyltriazole (CID 102421012) is 5-benzyl-4-butyl-1-phenyltriazole.
What is the SMILES notation for 5-benzyl-4-butyl-1-phenyltriazole?
The canonical SMILES for 5-benzyl-4-butyl-1-phenyltriazole is CCCCc1nnn(-c2ccccc2)c1Cc1ccccc1.
What is the InChIKey of 5-benzyl-4-butyl-1-phenyltriazole?
The InChIKey is PKRZVOTUVLIMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3/c1-2-3-14-18-19(15-16-10-6-4-7-11-16)22(21-20-18)17-12-8-5-9-13-17/h4-13H,2-3,14-15H2,1H3.
What are the key properties of 5-benzyl-4-butyl-1-phenyltriazole?
5-benzyl-4-butyl-1-phenyltriazole has a molecular weight of 291.40 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-butyl-1-phenyltriazole is sourced from PubChem (CID 102421012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).