(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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Related Compounds

2-(1,2,4-triazol-4-yl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 119060222
(5-bromo-2-imidazol-1-ylphenyl)-(2-chlorophenyl)methanone
CID 21497412
(2-chlorophenyl)-[5-fluoro-2-(3-methyl-1,2,4-triazol-4-yl)phenyl]methanone
CID 21488592
[2-[3-(bromomethyl)-5-methyl-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenyl]-(2-chlorophenyl)methanone
CID 57190434
4-tert-butyl-2-(2-chlorobenzoyl)benzoic acid
CID 7730192
2-chloro-5-(trifluoromethyl)benzamide;dihydrochloride
CID 22563834
(2-aminophenyl)-[2-hydroxy-5-(trifluoromethyl)phenyl]methanone
CID 95420268
(2,3-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 63411424
(3,4-dichlorophenyl)-[2-(trifluoromethyl)phenothiazin-10-yl]methanone
CID 599640
(3-bromo-2-fluorophenyl)-[2-bromo-5-(trifluoromethyl)phenyl]methanone
CID 106647447
2-chloro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2064029
2-chloro-N'-[4-(trifluoromethyl)benzoyl]benzohydrazide
CID 35932014

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).