1-(4-butyltriazol-1-yl)-3-methylbutan-2-one

C11H19N3O — CID 102104576

IUPAC1-(4-butyltriazol-1-yl)-3-methylbutan-2-one
SMILESCCCCc1cn(CC(=O)C(C)C)nn1
InChIInChI=1S/C11H19N3O/c1-4-5-6-10-7-14(13-12-10)8-11(15)9(2)3/h7,9H,4-6,8H2,1-3H3
InChIKeyKEXDUPOOTOCUQW-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.85
Rot. Bonds6

About 1-(4-butyltriazol-1-yl)-3-methylbutan-2-one

1-(4-butyltriazol-1-yl)-3-methylbutan-2-one (PubChem CID 102104576) has the molecular formula C11H19N3O and a molecular weight of 209.29 g/mol. Its IUPAC name is 1-(4-butyltriazol-1-yl)-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(4-butyltriazol-1-yl)-3-methylbutan-2-one
PubChem CID102104576
Molecular FormulaC11H19N3O
Molecular Weight209.29 g/mol
Exact Mass209.15
IUPAC Name1-(4-butyltriazol-1-yl)-3-methylbutan-2-one
SMILESCCCCc1cn(CC(=O)C(C)C)nn1
InChIInChI=1S/C11H19N3O/c1-4-5-6-10-7-14(13-12-10)8-11(15)9(2)3/h7,9H,4-6,8H2,1-3H3
InChIKeyKEXDUPOOTOCUQW-UHFFFAOYSA-N
XLogP1.85
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butyltriazol-1-yl)-3-methylbutan-2-one?
The IUPAC name of 1-(4-butyltriazol-1-yl)-3-methylbutan-2-one (CID 102104576) is 1-(4-butyltriazol-1-yl)-3-methylbutan-2-one.
What is the SMILES notation for 1-(4-butyltriazol-1-yl)-3-methylbutan-2-one?
The canonical SMILES for 1-(4-butyltriazol-1-yl)-3-methylbutan-2-one is CCCCc1cn(CC(=O)C(C)C)nn1.
What is the InChIKey of 1-(4-butyltriazol-1-yl)-3-methylbutan-2-one?
The InChIKey is KEXDUPOOTOCUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O/c1-4-5-6-10-7-14(13-12-10)8-11(15)9(2)3/h7,9H,4-6,8H2,1-3H3.
What are the key properties of 1-(4-butyltriazol-1-yl)-3-methylbutan-2-one?
1-(4-butyltriazol-1-yl)-3-methylbutan-2-one has a molecular weight of 209.29 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butyltriazol-1-yl)-3-methylbutan-2-one is sourced from PubChem (CID 102104576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).