5-(4-chlorophenyl)-4-[(2,6-difluorophenyl)methyl]-2-[4-methyl-4-(3-methylphenyl)-2-oxopentyl]-1,2,4-triazol-3-one

C28H26ClF2N3O2 — CID 159163968

IUPAC5-(4-chlorophenyl)-4-[(2,6-difluorophenyl)methyl]-2-[4-methyl-4-(3-methylphenyl)-2-oxopentyl]-1,2,4-triazol-3-one
SMILESCc1cccc(C(C)(C)CC(=O)Cn2nc(-c3ccc(Cl)cc3)n(Cc3c(F)cccc3F)c2=O)c1
InChIInChI=1S/C28H26ClF2N3O2/c1-18-6-4-7-20(14-18)28(2,3)15-22(35)16-34-27(36)33(17-23-24(30)8-5-9-25(23)31)26(32-34)19-10-12-21(29)13-11-19/h4-14H,15-17H2,1-3H3
InChIKeyKKVNDYJAAHNFAI-UHFFFAOYSA-N
MW509.98 g/mol
LogP5.94
Rot. Bonds8

About 5-(4-chlorophenyl)-4-[(2,6-difluorophenyl)methyl]-2-[4-methyl-4-(3-methylphenyl)-2-oxopentyl]-1,2,4-triazol-3-one

5-(4-chlorophenyl)-4-[(2,6-difluorophenyl)methyl]-2-[4-methyl-4-(3-methylphenyl)-2-oxopentyl]-1,2,4-triazol-3-one (PubChem CID 159163968) has the molecular formula C28H26ClF2N3O2 and a molecular weight of 509.98 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[(2,6-difluorophenyl)methyl]-2-[4-methyl-4-(3-methylphenyl)-2-oxopentyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-[(2,6-difluorophenyl)methyl]-2-[4-methyl-4-(3-methylphenyl)-2-oxopentyl]-1,2,4-triazol-3-one
PubChem CID159163968
Molecular FormulaC28H26ClF2N3O2
Molecular Weight509.98 g/mol
Exact Mass509.17
IUPAC Name5-(4-chlorophenyl)-4-[(2,6-difluorophenyl)methyl]-2-[4-methyl-4-(3-methylphenyl)-2-oxopentyl]-1,2,4-triazol-3-one
SMILESCc1cccc(C(C)(C)CC(=O)Cn2nc(-c3ccc(Cl)cc3)n(Cc3c(F)cccc3F)c2=O)c1
InChIInChI=1S/C28H26ClF2N3O2/c1-18-6-4-7-20(14-18)28(2,3)15-22(35)16-34-27(36)33(17-23-24(30)8-5-9-25(23)31)26(32-34)19-10-12-21(29)13-11-19/h4-14H,15-17H2,1-3H3
InChIKeyKKVNDYJAAHNFAI-UHFFFAOYSA-N
XLogP5.94
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.98
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-chlorophenyl)-4-[(4-methoxyphenyl)methyl]-2-[4-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazol-3-one
CID 158095262
2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]acetamide
CID 58012049
2-[3-(4-chlorophenyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
CID 58012255
4-[[3-(4-chlorophenyl)-1-[4-(3-methylphenyl)-2-oxobutyl]-5-oxo-1,2,4-triazol-4-yl]methyl]benzonitrile
CID 158468410
2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 58011685
5-(4-chlorophenyl)-2-[(4R)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-oxo-4-[3-(trifluoromethyl)phenyl]pentyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
CID 160752621
5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-[4-(3-methylphenyl)-2-oxobutyl]-1,2,4-triazol-3-one
CID 146713033
2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
CID 58012186
2-(3-amino-2-oxopropyl)-5-(4-chlorophenyl)-4-[(2S)-3,3-difluoro-2-hydroxybutyl]-1,2,4-triazol-3-one
CID 158445086
2-[3-(4-chlorophenyl)-5-oxo-4-(2-oxoethyl)-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
CID 58011768
2-[3-(4-chlorophenyl)-4-(cyanomethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
CID 58011872
2-[3-(4-chlorophenyl)-5-oxo-1-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,2,4-triazol-4-yl]-N-propan-2-ylacetamide
CID 58012006

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-[(2,6-difluorophenyl)methyl]-2-[4-methyl-4-(3-methylphenyl)-2-oxopentyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-(4-chlorophenyl)-4-[(2,6-difluorophenyl)methyl]-2-[4-methyl-4-(3-methylphenyl)-2-oxopentyl]-1,2,4-triazol-3-one (CID 159163968) is 5-(4-chlorophenyl)-4-[(2,6-difluorophenyl)methyl]-2-[4-methyl-4-(3-methylphenyl)-2-oxopentyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(4-chlorophenyl)-4-[(2,6-difluorophenyl)methyl]-2-[4-methyl-4-(3-methylphenyl)-2-oxopentyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-4-[(2,6-difluorophenyl)methyl]-2-[4-methyl-4-(3-methylphenyl)-2-oxopentyl]-1,2,4-triazol-3-one is Cc1cccc(C(C)(C)CC(=O)Cn2nc(-c3ccc(Cl)cc3)n(Cc3c(F)cccc3F)c2=O)c1.
What is the InChIKey of 5-(4-chlorophenyl)-4-[(2,6-difluorophenyl)methyl]-2-[4-methyl-4-(3-methylphenyl)-2-oxopentyl]-1,2,4-triazol-3-one?
The InChIKey is KKVNDYJAAHNFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF2N3O2/c1-18-6-4-7-20(14-18)28(2,3)15-22(35)16-34-27(36)33(17-23-24(30)8-5-9-25(23)31)26(32-34)19-10-12-21(29)13-11-19/h4-14H,15-17H2,1-3H3.
What are the key properties of 5-(4-chlorophenyl)-4-[(2,6-difluorophenyl)methyl]-2-[4-methyl-4-(3-methylphenyl)-2-oxopentyl]-1,2,4-triazol-3-one?
5-(4-chlorophenyl)-4-[(2,6-difluorophenyl)methyl]-2-[4-methyl-4-(3-methylphenyl)-2-oxopentyl]-1,2,4-triazol-3-one has a molecular weight of 509.98 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-[(2,6-difluorophenyl)methyl]-2-[4-methyl-4-(3-methylphenyl)-2-oxopentyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 159163968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).