5-chloro-2-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]benzaldehyde;hydrochloride

C19H16Cl2F3N3O2 — CID 86653014

IUPAC5-chloro-2-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]benzaldehyde;hydrochloride
SMILESC[C@H](Oc1ccc(Cl)cc1C=O)c1nnc(-c2ccccc2C(F)(F)F)n1C.Cl
InChIInChI=1S/C19H15ClF3N3O2.ClH/c1-11(28-16-8-7-13(20)9-12(16)10-27)17-24-25-18(26(17)2)14-5-3-4-6-15(14)19(21,22)23;/h3-11H,1-2H3;1H/t11-;/m0./s1
InChIKeyNKGHQEJTMJRKGC-MERQFXBCSA-N
MW446.26 g/mol
LogP5.53
Rot. Bonds5

About 5-chloro-2-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]benzaldehyde;hydrochloride

5-chloro-2-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]benzaldehyde;hydrochloride (PubChem CID 86653014) has the molecular formula C19H16Cl2F3N3O2 and a molecular weight of 446.26 g/mol. Its IUPAC name is 5-chloro-2-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]benzaldehyde;hydrochloride.

Molecular Properties

Compound Name5-chloro-2-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]benzaldehyde;hydrochloride
PubChem CID86653014
Molecular FormulaC19H16Cl2F3N3O2
Molecular Weight446.26 g/mol
Exact Mass445.06
IUPAC Name5-chloro-2-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]benzaldehyde;hydrochloride
SMILESC[C@H](Oc1ccc(Cl)cc1C=O)c1nnc(-c2ccccc2C(F)(F)F)n1C.Cl
InChIInChI=1S/C19H15ClF3N3O2.ClH/c1-11(28-16-8-7-13(20)9-12(16)10-27)17-24-25-18(26(17)2)14-5-3-4-6-15(14)19(21,22)23;/h3-11H,1-2H3;1H/t11-;/m0./s1
InChIKeyNKGHQEJTMJRKGC-MERQFXBCSA-N
XLogP5.53
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.26
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 5-chloro-2-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]benzaldehyde;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]phenyl]-1,2-oxazole
CID 58244056
5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzoic acid
CID 58244031
3-(4,6-dichloronaphthalen-1-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 90004887
5-chloro-N-cyclopropyl-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide;hydrochloride
CID 67024346
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868885
3-[2-(2-chloro-4-fluorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 58243979
5-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,3,4-oxadiazole-2-carboxylic acid
CID 150582152
3-(1,4-dichloronaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 11582570
5-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide
CID 58243855
[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanamine
CID 112593887
3-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole-5-carboxamide
CID 58244184
4-[5-[(1R)-1-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzonitrile
CID 58243695

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]benzaldehyde;hydrochloride?
The IUPAC name of 5-chloro-2-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]benzaldehyde;hydrochloride (CID 86653014) is 5-chloro-2-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]benzaldehyde;hydrochloride.
What is the SMILES notation for 5-chloro-2-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]benzaldehyde;hydrochloride?
The canonical SMILES for 5-chloro-2-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]benzaldehyde;hydrochloride is C[C@H](Oc1ccc(Cl)cc1C=O)c1nnc(-c2ccccc2C(F)(F)F)n1C.Cl.
What is the InChIKey of 5-chloro-2-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]benzaldehyde;hydrochloride?
The InChIKey is NKGHQEJTMJRKGC-MERQFXBCSA-N. The full InChI is InChI=1S/C19H15ClF3N3O2.ClH/c1-11(28-16-8-7-13(20)9-12(16)10-27)17-24-25-18(26(17)2)14-5-3-4-6-15(14)19(21,22)23;/h3-11H,1-2H3;1H/t11-;/m0./s1.
What are the key properties of 5-chloro-2-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]benzaldehyde;hydrochloride?
5-chloro-2-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]benzaldehyde;hydrochloride has a molecular weight of 446.26 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]benzaldehyde;hydrochloride is sourced from PubChem (CID 86653014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).