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

C16H11ClFN3O — CID 1477929

IUPAC[1-(3-chloro-4-fluorophenyl)triazol-4-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2cn(-c3ccc(F)c(Cl)c3)nn2)cc1
InChIInChI=1S/C16H11ClFN3O/c1-10-2-4-11(5-3-10)16(22)15-9-21(20-19-15)12-6-7-14(18)13(17)8-12/h2-9H,1H3
InChIKeyALQJQTCTWZXIOL-UHFFFAOYSA-N
MW315.74 g/mol
LogP3.60
Rot. Bonds3

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

[1-(3-chloro-4-fluorophenyl)triazol-4-yl]-(4-methylphenyl)methanone (PubChem CID 1477929) has the molecular formula C16H11ClFN3O and a molecular weight of 315.74 g/mol. Its IUPAC name is [1-(3-chloro-4-fluorophenyl)triazol-4-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[1-(3-chloro-4-fluorophenyl)triazol-4-yl]-(4-methylphenyl)methanone
PubChem CID1477929
Molecular FormulaC16H11ClFN3O
Molecular Weight315.74 g/mol
Exact Mass315.06
IUPAC Name[1-(3-chloro-4-fluorophenyl)triazol-4-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2cn(-c3ccc(F)c(Cl)c3)nn2)cc1
InChIInChI=1S/C16H11ClFN3O/c1-10-2-4-11(5-3-10)16(22)15-9-21(20-19-15)12-6-7-14(18)13(17)8-12/h2-9H,1H3
InChIKeyALQJQTCTWZXIOL-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-fluorophenyl)triazol-4-yl]-(4-methylphenyl)methanone?
The IUPAC name of [1-(3-chloro-4-fluorophenyl)triazol-4-yl]-(4-methylphenyl)methanone (CID 1477929) is [1-(3-chloro-4-fluorophenyl)triazol-4-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [1-(3-chloro-4-fluorophenyl)triazol-4-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [1-(3-chloro-4-fluorophenyl)triazol-4-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)c2cn(-c3ccc(F)c(Cl)c3)nn2)cc1.
What is the InChIKey of [1-(3-chloro-4-fluorophenyl)triazol-4-yl]-(4-methylphenyl)methanone?
The InChIKey is ALQJQTCTWZXIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN3O/c1-10-2-4-11(5-3-10)16(22)15-9-21(20-19-15)12-6-7-14(18)13(17)8-12/h2-9H,1H3.
What are the key properties of [1-(3-chloro-4-fluorophenyl)triazol-4-yl]-(4-methylphenyl)methanone?
[1-(3-chloro-4-fluorophenyl)triazol-4-yl]-(4-methylphenyl)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-fluorophenyl)triazol-4-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 1477929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).