2-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]isoindole-1,3-dione

C18H11ClF2N4O2 — CID 130302384

IUPAC2-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cn(-c2ccc(Cl)c(C(F)F)c2)nn1
InChIInChI=1S/C18H11ClF2N4O2/c19-15-6-5-11(7-14(15)16(20)21)25-9-10(22-23-25)8-24-17(26)12-3-1-2-4-13(12)18(24)27/h1-7,9,16H,8H2
InChIKeyCGUVFOUWWYXECY-UHFFFAOYSA-N
MW388.76 g/mol
LogP3.65
Rot. Bonds4

About 2-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]isoindole-1,3-dione

2-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]isoindole-1,3-dione (PubChem CID 130302384) has the molecular formula C18H11ClF2N4O2 and a molecular weight of 388.76 g/mol. Its IUPAC name is 2-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]isoindole-1,3-dione
PubChem CID130302384
Molecular FormulaC18H11ClF2N4O2
Molecular Weight388.76 g/mol
Exact Mass388.05
IUPAC Name2-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cn(-c2ccc(Cl)c(C(F)F)c2)nn1
InChIInChI=1S/C18H11ClF2N4O2/c19-15-6-5-11(7-14(15)16(20)21)25-9-10(22-23-25)8-24-17(26)12-3-1-2-4-13(12)18(24)27/h1-7,9,16H,8H2
InChIKeyCGUVFOUWWYXECY-UHFFFAOYSA-N
XLogP3.65
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.76
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]pyrimidine
CID 174934349
1-[4-chloro-3-(difluoromethyl)phenyl]-4-methyltriazole
CID 118870166
4-(chloromethyl)-1-[3-(difluoromethyl)-4-fluorophenyl]triazole
CID 118870094
2-[[1-(1,4-dioxonaphthalen-2-yl)triazol-4-yl]methyl]isoindole-1,3-dione
CID 73351877
1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]pyrrolidine-2,5-dione
CID 75453950
[1-(3,4-dichlorophenyl)triazol-4-yl]methanesulfonic acid
CID 146424923
(3R)-1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione
CID 97350153
2-[4-(4-ethyltriazol-1-yl)-2-fluorophenyl]isoindole-1,3-dione
CID 168518560
N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]pyrimidin-2-amine
CID 130309389
2-[[1-[4-[4-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)piperazin-1-yl]-3-fluorophenyl]triazol-4-yl]methyl]isoindole-1,3-dione
CID 11489502
[1-(3,4-dichlorophenyl)triazol-4-yl]methyl 2-chlorobenzoate
CID 1475823
2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione
CID 134941621

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]isoindole-1,3-dione (CID 130302384) is 2-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1cn(-c2ccc(Cl)c(C(F)F)c2)nn1.
What is the InChIKey of 2-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]isoindole-1,3-dione?
The InChIKey is CGUVFOUWWYXECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF2N4O2/c19-15-6-5-11(7-14(15)16(20)21)25-9-10(22-23-25)8-24-17(26)12-3-1-2-4-13(12)18(24)27/h1-7,9,16H,8H2.
What are the key properties of 2-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]isoindole-1,3-dione?
2-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]isoindole-1,3-dione has a molecular weight of 388.76 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 130302384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).