1-butyl-5-phenyltriazole

C12H15N3 — CID 71449345

IUPAC1-butyl-5-phenyltriazole
SMILESCCCCn1nncc1-c1ccccc1
InChIInChI=1S/C12H15N3/c1-2-3-9-15-12(10-13-14-15)11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3
InChIKeyIOTJVPQWLUYUTH-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.75
Rot. Bonds4

About 1-butyl-5-phenyltriazole

1-butyl-5-phenyltriazole (PubChem CID 71449345) has the molecular formula C12H15N3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 1-butyl-5-phenyltriazole.

Molecular Properties

Compound Name1-butyl-5-phenyltriazole
PubChem CID71449345
Molecular FormulaC12H15N3
Molecular Weight201.27 g/mol
Exact Mass201.13
IUPAC Name1-butyl-5-phenyltriazole
SMILESCCCCn1nncc1-c1ccccc1
InChIInChI=1S/C12H15N3/c1-2-3-9-15-12(10-13-14-15)11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3
InChIKeyIOTJVPQWLUYUTH-UHFFFAOYSA-N
XLogP2.75
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-phenyltriazole?
The IUPAC name of 1-butyl-5-phenyltriazole (CID 71449345) is 1-butyl-5-phenyltriazole.
What is the SMILES notation for 1-butyl-5-phenyltriazole?
The canonical SMILES for 1-butyl-5-phenyltriazole is CCCCn1nncc1-c1ccccc1.
What is the InChIKey of 1-butyl-5-phenyltriazole?
The InChIKey is IOTJVPQWLUYUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3/c1-2-3-9-15-12(10-13-14-15)11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3.
What are the key properties of 1-butyl-5-phenyltriazole?
1-butyl-5-phenyltriazole has a molecular weight of 201.27 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-phenyltriazole is sourced from PubChem (CID 71449345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).