(2-fluorophenyl)-[1-(4-propan-2-ylphenyl)triazol-4-yl]methanone

C18H16FN3O — CID 71681677

IUPAC(2-fluorophenyl)-[1-(4-propan-2-ylphenyl)triazol-4-yl]methanone
SMILESCC(C)c1ccc(-n2cc(C(=O)c3ccccc3F)nn2)cc1
InChIInChI=1S/C18H16FN3O/c1-12(2)13-7-9-14(10-8-13)22-11-17(20-21-22)18(23)15-5-3-4-6-16(15)19/h3-12H,1-2H3
InChIKeyIJUMBLTWLNWWER-UHFFFAOYSA-N
MW309.34 g/mol
LogP3.76
Rot. Bonds4

About (2-fluorophenyl)-[1-(4-propan-2-ylphenyl)triazol-4-yl]methanone

(2-fluorophenyl)-[1-(4-propan-2-ylphenyl)triazol-4-yl]methanone (PubChem CID 71681677) has the molecular formula C18H16FN3O and a molecular weight of 309.34 g/mol. Its IUPAC name is (2-fluorophenyl)-[1-(4-propan-2-ylphenyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-[1-(4-propan-2-ylphenyl)triazol-4-yl]methanone
PubChem CID71681677
Molecular FormulaC18H16FN3O
Molecular Weight309.34 g/mol
Exact Mass309.13
IUPAC Name(2-fluorophenyl)-[1-(4-propan-2-ylphenyl)triazol-4-yl]methanone
SMILESCC(C)c1ccc(-n2cc(C(=O)c3ccccc3F)nn2)cc1
InChIInChI=1S/C18H16FN3O/c1-12(2)13-7-9-14(10-8-13)22-11-17(20-21-22)18(23)15-5-3-4-6-16(15)19/h3-12H,1-2H3
InChIKeyIJUMBLTWLNWWER-UHFFFAOYSA-N
XLogP3.76
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-[1-(4-propan-2-ylphenyl)triazol-4-yl]methanone?
The IUPAC name of (2-fluorophenyl)-[1-(4-propan-2-ylphenyl)triazol-4-yl]methanone (CID 71681677) is (2-fluorophenyl)-[1-(4-propan-2-ylphenyl)triazol-4-yl]methanone.
What is the SMILES notation for (2-fluorophenyl)-[1-(4-propan-2-ylphenyl)triazol-4-yl]methanone?
The canonical SMILES for (2-fluorophenyl)-[1-(4-propan-2-ylphenyl)triazol-4-yl]methanone is CC(C)c1ccc(-n2cc(C(=O)c3ccccc3F)nn2)cc1.
What is the InChIKey of (2-fluorophenyl)-[1-(4-propan-2-ylphenyl)triazol-4-yl]methanone?
The InChIKey is IJUMBLTWLNWWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O/c1-12(2)13-7-9-14(10-8-13)22-11-17(20-21-22)18(23)15-5-3-4-6-16(15)19/h3-12H,1-2H3.
What are the key properties of (2-fluorophenyl)-[1-(4-propan-2-ylphenyl)triazol-4-yl]methanone?
(2-fluorophenyl)-[1-(4-propan-2-ylphenyl)triazol-4-yl]methanone has a molecular weight of 309.34 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-[1-(4-propan-2-ylphenyl)triazol-4-yl]methanone is sourced from PubChem (CID 71681677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).