[1-(3-chloro-4-methylphenyl)triazol-4-yl]-(4-fluorophenyl)methanone

C16H11ClFN3O — CID 1480015

IUPAC[1-(3-chloro-4-methylphenyl)triazol-4-yl]-(4-fluorophenyl)methanone
SMILESCc1ccc(-n2cc(C(=O)c3ccc(F)cc3)nn2)cc1Cl
InChIInChI=1S/C16H11ClFN3O/c1-10-2-7-13(8-14(10)17)21-9-15(19-20-21)16(22)11-3-5-12(18)6-4-11/h2-9H,1H3
InChIKeyUYQVVTZPGDDAKK-UHFFFAOYSA-N
MW315.74 g/mol
LogP3.60
Rot. Bonds3

About [1-(3-chloro-4-methylphenyl)triazol-4-yl]-(4-fluorophenyl)methanone

[1-(3-chloro-4-methylphenyl)triazol-4-yl]-(4-fluorophenyl)methanone (PubChem CID 1480015) has the molecular formula C16H11ClFN3O and a molecular weight of 315.74 g/mol. Its IUPAC name is [1-(3-chloro-4-methylphenyl)triazol-4-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[1-(3-chloro-4-methylphenyl)triazol-4-yl]-(4-fluorophenyl)methanone
PubChem CID1480015
Molecular FormulaC16H11ClFN3O
Molecular Weight315.74 g/mol
Exact Mass315.06
IUPAC Name[1-(3-chloro-4-methylphenyl)triazol-4-yl]-(4-fluorophenyl)methanone
SMILESCc1ccc(-n2cc(C(=O)c3ccc(F)cc3)nn2)cc1Cl
InChIInChI=1S/C16H11ClFN3O/c1-10-2-7-13(8-14(10)17)21-9-15(19-20-21)16(22)11-3-5-12(18)6-4-11/h2-9H,1H3
InChIKeyUYQVVTZPGDDAKK-UHFFFAOYSA-N
XLogP3.60
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.74
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-methylphenyl)triazol-4-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [1-(3-chloro-4-methylphenyl)triazol-4-yl]-(4-fluorophenyl)methanone (CID 1480015) is [1-(3-chloro-4-methylphenyl)triazol-4-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [1-(3-chloro-4-methylphenyl)triazol-4-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [1-(3-chloro-4-methylphenyl)triazol-4-yl]-(4-fluorophenyl)methanone is Cc1ccc(-n2cc(C(=O)c3ccc(F)cc3)nn2)cc1Cl.
What is the InChIKey of [1-(3-chloro-4-methylphenyl)triazol-4-yl]-(4-fluorophenyl)methanone?
The InChIKey is UYQVVTZPGDDAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN3O/c1-10-2-7-13(8-14(10)17)21-9-15(19-20-21)16(22)11-3-5-12(18)6-4-11/h2-9H,1H3.
What are the key properties of [1-(3-chloro-4-methylphenyl)triazol-4-yl]-(4-fluorophenyl)methanone?
[1-(3-chloro-4-methylphenyl)triazol-4-yl]-(4-fluorophenyl)methanone has a molecular weight of 315.74 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-methylphenyl)triazol-4-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 1480015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).