(2-chlorophenyl)-[2-(1,2,4-triazol-4-yl)-5-(trifluoromethyl)phenyl]methanone

C16H9ClF3N3O — CID 21488613

IUPAC(2-chlorophenyl)-[2-(1,2,4-triazol-4-yl)-5-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1Cl)c1cc(C(F)(F)F)ccc1-n1cnnc1
InChIInChI=1S/C16H9ClF3N3O/c17-13-4-2-1-3-11(13)15(24)12-7-10(16(18,19)20)5-6-14(12)23-8-21-22-9-23/h1-9H
InChIKeyMTHMRXCSKYMULH-UHFFFAOYSA-N
MW351.72 g/mol
LogP4.17
Rot. Bonds3

About (2-chlorophenyl)-[2-(1,2,4-triazol-4-yl)-5-(trifluoromethyl)phenyl]methanone

(2-chlorophenyl)-[2-(1,2,4-triazol-4-yl)-5-(trifluoromethyl)phenyl]methanone (PubChem CID 21488613) has the molecular formula C16H9ClF3N3O and a molecular weight of 351.72 g/mol. Its IUPAC name is (2-chlorophenyl)-[2-(1,2,4-triazol-4-yl)-5-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[2-(1,2,4-triazol-4-yl)-5-(trifluoromethyl)phenyl]methanone
PubChem CID21488613
Molecular FormulaC16H9ClF3N3O
Molecular Weight351.72 g/mol
Exact Mass351.04
IUPAC Name(2-chlorophenyl)-[2-(1,2,4-triazol-4-yl)-5-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1Cl)c1cc(C(F)(F)F)ccc1-n1cnnc1
InChIInChI=1S/C16H9ClF3N3O/c17-13-4-2-1-3-11(13)15(24)12-7-10(16(18,19)20)5-6-14(12)23-8-21-22-9-23/h1-9H
InChIKeyMTHMRXCSKYMULH-UHFFFAOYSA-N
XLogP4.17
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.72
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[2-(1,2,4-triazol-4-yl)-5-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (2-chlorophenyl)-[2-(1,2,4-triazol-4-yl)-5-(trifluoromethyl)phenyl]methanone (CID 21488613) is (2-chlorophenyl)-[2-(1,2,4-triazol-4-yl)-5-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[2-(1,2,4-triazol-4-yl)-5-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (2-chlorophenyl)-[2-(1,2,4-triazol-4-yl)-5-(trifluoromethyl)phenyl]methanone is O=C(c1ccccc1Cl)c1cc(C(F)(F)F)ccc1-n1cnnc1.
What is the InChIKey of (2-chlorophenyl)-[2-(1,2,4-triazol-4-yl)-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is MTHMRXCSKYMULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF3N3O/c17-13-4-2-1-3-11(13)15(24)12-7-10(16(18,19)20)5-6-14(12)23-8-21-22-9-23/h1-9H.
What are the key properties of (2-chlorophenyl)-[2-(1,2,4-triazol-4-yl)-5-(trifluoromethyl)phenyl]methanone?
(2-chlorophenyl)-[2-(1,2,4-triazol-4-yl)-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 351.72 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[2-(1,2,4-triazol-4-yl)-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 21488613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).