1-butyl-3,5-diphenyl-1,2,4-triazole

C18H19N3 — CID 155554454

IUPAC1-butyl-3,5-diphenyl-1,2,4-triazole
SMILESCCCCn1nc(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C18H19N3/c1-2-3-14-21-18(16-12-8-5-9-13-16)19-17(20-21)15-10-6-4-7-11-15/h4-13H,2-3,14H2,1H3
InChIKeyOCKKZGOSZGIECM-UHFFFAOYSA-N
MW277.37 g/mol
LogP4.41
Rot. Bonds5

About 1-butyl-3,5-diphenyl-1,2,4-triazole

1-butyl-3,5-diphenyl-1,2,4-triazole (PubChem CID 155554454) has the molecular formula C18H19N3 and a molecular weight of 277.37 g/mol. Its IUPAC name is 1-butyl-3,5-diphenyl-1,2,4-triazole.

Molecular Properties

Compound Name1-butyl-3,5-diphenyl-1,2,4-triazole
PubChem CID155554454
Molecular FormulaC18H19N3
Molecular Weight277.37 g/mol
Exact Mass277.16
IUPAC Name1-butyl-3,5-diphenyl-1,2,4-triazole
SMILESCCCCn1nc(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C18H19N3/c1-2-3-14-21-18(16-12-8-5-9-13-16)19-17(20-21)15-10-6-4-7-11-15/h4-13H,2-3,14H2,1H3
InChIKeyOCKKZGOSZGIECM-UHFFFAOYSA-N
XLogP4.41
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3,5-diphenyl-1,2,4-triazole?
The IUPAC name of 1-butyl-3,5-diphenyl-1,2,4-triazole (CID 155554454) is 1-butyl-3,5-diphenyl-1,2,4-triazole.
What is the SMILES notation for 1-butyl-3,5-diphenyl-1,2,4-triazole?
The canonical SMILES for 1-butyl-3,5-diphenyl-1,2,4-triazole is CCCCn1nc(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 1-butyl-3,5-diphenyl-1,2,4-triazole?
The InChIKey is OCKKZGOSZGIECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3/c1-2-3-14-21-18(16-12-8-5-9-13-16)19-17(20-21)15-10-6-4-7-11-15/h4-13H,2-3,14H2,1H3.
What are the key properties of 1-butyl-3,5-diphenyl-1,2,4-triazole?
1-butyl-3,5-diphenyl-1,2,4-triazole has a molecular weight of 277.37 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3,5-diphenyl-1,2,4-triazole is sourced from PubChem (CID 155554454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).