(4-fluoro-5-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone

C8H9FN6O — CID 90939039

IUPAC(4-fluoro-5-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone
SMILESCC(C)c1c(F)nnn1C(=O)n1ccnn1
InChIInChI=1S/C8H9FN6O/c1-5(2)6-7(9)11-13-15(6)8(16)14-4-3-10-12-14/h3-5H,1-2H3
InChIKeyBLXSQSWIMBZRRB-UHFFFAOYSA-N
MW224.20 g/mol
LogP0.65
Rot. Bonds1

About (4-fluoro-5-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone

(4-fluoro-5-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone (PubChem CID 90939039) has the molecular formula C8H9FN6O and a molecular weight of 224.20 g/mol. Its IUPAC name is (4-fluoro-5-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone.

Molecular Properties

Compound Name(4-fluoro-5-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone
PubChem CID90939039
Molecular FormulaC8H9FN6O
Molecular Weight224.20 g/mol
Exact Mass224.08
IUPAC Name(4-fluoro-5-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone
SMILESCC(C)c1c(F)nnn1C(=O)n1ccnn1
InChIInChI=1S/C8H9FN6O/c1-5(2)6-7(9)11-13-15(6)8(16)14-4-3-10-12-14/h3-5H,1-2H3
InChIKeyBLXSQSWIMBZRRB-UHFFFAOYSA-N
XLogP0.65
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.20
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-fluoro-5-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone?
The IUPAC name of (4-fluoro-5-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone (CID 90939039) is (4-fluoro-5-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone.
What is the SMILES notation for (4-fluoro-5-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone?
The canonical SMILES for (4-fluoro-5-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone is CC(C)c1c(F)nnn1C(=O)n1ccnn1.
What is the InChIKey of (4-fluoro-5-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone?
The InChIKey is BLXSQSWIMBZRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN6O/c1-5(2)6-7(9)11-13-15(6)8(16)14-4-3-10-12-14/h3-5H,1-2H3.
What are the key properties of (4-fluoro-5-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone?
(4-fluoro-5-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone has a molecular weight of 224.20 g/mol, XLogP of 0.65, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-5-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone is sourced from PubChem (CID 90939039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).