5-[2-chloro-5-[(3,3,3-trifluoroprop-1-en-2-ylamino)methyl]phenyl]-2-(4-iodophenyl)-4H-1,2,4-triazol-3-one

C18H13ClF3IN4O — CID 136960244

IUPAC5-[2-chloro-5-[(3,3,3-trifluoroprop-1-en-2-ylamino)methyl]phenyl]-2-(4-iodophenyl)-4H-1,2,4-triazol-3-one
SMILESC=C(NCc1ccc(Cl)c(-c2nn(-c3ccc(I)cc3)c(=O)[nH]2)c1)C(F)(F)F
InChIInChI=1S/C18H13ClF3IN4O/c1-10(18(20,21)22)24-9-11-2-7-15(19)14(8-11)16-25-17(28)27(26-16)13-5-3-12(23)4-6-13/h2-8,24H,1,9H2,(H,25,26,28)
InChIKeyBPLGOWNGEDHLBC-UHFFFAOYSA-N
MW520.68 g/mol
LogP4.65
Rot. Bonds5

About 5-[2-chloro-5-[(3,3,3-trifluoroprop-1-en-2-ylamino)methyl]phenyl]-2-(4-iodophenyl)-4H-1,2,4-triazol-3-one

5-[2-chloro-5-[(3,3,3-trifluoroprop-1-en-2-ylamino)methyl]phenyl]-2-(4-iodophenyl)-4H-1,2,4-triazol-3-one (PubChem CID 136960244) has the molecular formula C18H13ClF3IN4O and a molecular weight of 520.68 g/mol. Its IUPAC name is 5-[2-chloro-5-[(3,3,3-trifluoroprop-1-en-2-ylamino)methyl]phenyl]-2-(4-iodophenyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[2-chloro-5-[(3,3,3-trifluoroprop-1-en-2-ylamino)methyl]phenyl]-2-(4-iodophenyl)-4H-1,2,4-triazol-3-one
PubChem CID136960244
Molecular FormulaC18H13ClF3IN4O
Molecular Weight520.68 g/mol
Exact Mass519.98
IUPAC Name5-[2-chloro-5-[(3,3,3-trifluoroprop-1-en-2-ylamino)methyl]phenyl]-2-(4-iodophenyl)-4H-1,2,4-triazol-3-one
SMILESC=C(NCc1ccc(Cl)c(-c2nn(-c3ccc(I)cc3)c(=O)[nH]2)c1)C(F)(F)F
InChIInChI=1S/C18H13ClF3IN4O/c1-10(18(20,21)22)24-9-11-2-7-15(19)14(8-11)16-25-17(28)27(26-16)13-5-3-12(23)4-6-13/h2-8,24H,1,9H2,(H,25,26,28)
InChIKeyBPLGOWNGEDHLBC-UHFFFAOYSA-N
XLogP4.65
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.68
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-chloro-3-[3-(2-fluoro-4-iodophenyl)-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]methyl]-2,2-dimethylpropanamide
CID 136612506
methyl 4-[3-[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]-5-oxo-4H-1,2,4-triazol-1-yl]-6-methoxycyclohexa-1,3-diene-1-carboxylate
CID 137069194
N-[[4-chloro-3-[4-(4-hydroxy-3-methylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
CID 138483053
N-[[4-chloro-3-[4-(3,4-dimethylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2-methoxypropanamide
CID 138483296
N-[[4-chloro-3-[4-[4-(difluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137223794
N-[[4-chloro-3-[4-(3,5-ditert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
CID 137159699
N-[[4-chloro-3-[3-[4-[2-(2,4-dichlorophenyl)ethynyl]-2-fluorophenyl]-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]methyl]cyclopropanecarboxamide
CID 136997040
N-[[4-chloro-3-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)phenyl]methyl]-2-methylpropanamide
CID 137223816
N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-2,2-dimethylpropanamide
CID 136964974
5-naphthalen-1-yl-2-phenyl-4H-1,2,4-triazol-3-one
CID 165352090
N-[[4-chloro-3-[4-(4-chloro-2-fluorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2,2-dimethylpropanamide
CID 137223807
N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide
CID 137053333

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-5-[(3,3,3-trifluoroprop-1-en-2-ylamino)methyl]phenyl]-2-(4-iodophenyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[2-chloro-5-[(3,3,3-trifluoroprop-1-en-2-ylamino)methyl]phenyl]-2-(4-iodophenyl)-4H-1,2,4-triazol-3-one (CID 136960244) is 5-[2-chloro-5-[(3,3,3-trifluoroprop-1-en-2-ylamino)methyl]phenyl]-2-(4-iodophenyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[2-chloro-5-[(3,3,3-trifluoroprop-1-en-2-ylamino)methyl]phenyl]-2-(4-iodophenyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[2-chloro-5-[(3,3,3-trifluoroprop-1-en-2-ylamino)methyl]phenyl]-2-(4-iodophenyl)-4H-1,2,4-triazol-3-one is C=C(NCc1ccc(Cl)c(-c2nn(-c3ccc(I)cc3)c(=O)[nH]2)c1)C(F)(F)F.
What is the InChIKey of 5-[2-chloro-5-[(3,3,3-trifluoroprop-1-en-2-ylamino)methyl]phenyl]-2-(4-iodophenyl)-4H-1,2,4-triazol-3-one?
The InChIKey is BPLGOWNGEDHLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3IN4O/c1-10(18(20,21)22)24-9-11-2-7-15(19)14(8-11)16-25-17(28)27(26-16)13-5-3-12(23)4-6-13/h2-8,24H,1,9H2,(H,25,26,28).
What are the key properties of 5-[2-chloro-5-[(3,3,3-trifluoroprop-1-en-2-ylamino)methyl]phenyl]-2-(4-iodophenyl)-4H-1,2,4-triazol-3-one?
5-[2-chloro-5-[(3,3,3-trifluoroprop-1-en-2-ylamino)methyl]phenyl]-2-(4-iodophenyl)-4H-1,2,4-triazol-3-one has a molecular weight of 520.68 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-5-[(3,3,3-trifluoroprop-1-en-2-ylamino)methyl]phenyl]-2-(4-iodophenyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 136960244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).