1-butan-2-ylbenzotriazole

C10H13N3 — CID 4638248

IUPAC1-butan-2-ylbenzotriazole
SMILESCCC(C)n1nnc2ccccc21
InChIInChI=1S/C10H13N3/c1-3-8(2)13-10-7-5-4-6-9(10)11-12-13/h4-8H,3H2,1-2H3
InChIKeyKGSFWQUPXFRNLJ-UHFFFAOYSA-N
MW175.24 g/mol
LogP2.40
Rot. Bonds2

About 1-butan-2-ylbenzotriazole

1-butan-2-ylbenzotriazole (PubChem CID 4638248) has the molecular formula C10H13N3 and a molecular weight of 175.24 g/mol. Its IUPAC name is 1-butan-2-ylbenzotriazole.

Molecular Properties

Compound Name1-butan-2-ylbenzotriazole
PubChem CID4638248
Molecular FormulaC10H13N3
Molecular Weight175.24 g/mol
Exact Mass175.11
IUPAC Name1-butan-2-ylbenzotriazole
SMILESCCC(C)n1nnc2ccccc21
InChIInChI=1S/C10H13N3/c1-3-8(2)13-10-7-5-4-6-9(10)11-12-13/h4-8H,3H2,1-2H3
InChIKeyKGSFWQUPXFRNLJ-UHFFFAOYSA-N
XLogP2.40
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.24
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylbenzotriazole?
The IUPAC name of 1-butan-2-ylbenzotriazole (CID 4638248) is 1-butan-2-ylbenzotriazole.
What is the SMILES notation for 1-butan-2-ylbenzotriazole?
The canonical SMILES for 1-butan-2-ylbenzotriazole is CCC(C)n1nnc2ccccc21.
What is the InChIKey of 1-butan-2-ylbenzotriazole?
The InChIKey is KGSFWQUPXFRNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3/c1-3-8(2)13-10-7-5-4-6-9(10)11-12-13/h4-8H,3H2,1-2H3.
What are the key properties of 1-butan-2-ylbenzotriazole?
1-butan-2-ylbenzotriazole has a molecular weight of 175.24 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylbenzotriazole is sourced from PubChem (CID 4638248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).