2-[2-fluoro-4-(4-methyltriazol-1-yl)phenyl]isoindole-1,3-dione

C17H11FN4O2 — CID 168518299

IUPAC2-[2-fluoro-4-(4-methyltriazol-1-yl)phenyl]isoindole-1,3-dione
SMILESCc1cn(-c2ccc(N3C(=O)c4ccccc4C3=O)c(F)c2)nn1
InChIInChI=1S/C17H11FN4O2/c1-10-9-21(20-19-10)11-6-7-15(14(18)8-11)22-16(23)12-4-2-3-5-13(12)17(22)24/h2-9H,1H3
InChIKeyNFKGZMMDNPBUQK-UHFFFAOYSA-N
MW322.30 g/mol
LogP2.52
Rot. Bonds2

About 2-[2-fluoro-4-(4-methyltriazol-1-yl)phenyl]isoindole-1,3-dione

2-[2-fluoro-4-(4-methyltriazol-1-yl)phenyl]isoindole-1,3-dione (PubChem CID 168518299) has the molecular formula C17H11FN4O2 and a molecular weight of 322.30 g/mol. Its IUPAC name is 2-[2-fluoro-4-(4-methyltriazol-1-yl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-fluoro-4-(4-methyltriazol-1-yl)phenyl]isoindole-1,3-dione
PubChem CID168518299
Molecular FormulaC17H11FN4O2
Molecular Weight322.30 g/mol
Exact Mass322.09
IUPAC Name2-[2-fluoro-4-(4-methyltriazol-1-yl)phenyl]isoindole-1,3-dione
SMILESCc1cn(-c2ccc(N3C(=O)c4ccccc4C3=O)c(F)c2)nn1
InChIInChI=1S/C17H11FN4O2/c1-10-9-21(20-19-10)11-6-7-15(14(18)8-11)22-16(23)12-4-2-3-5-13(12)17(22)24/h2-9H,1H3
InChIKeyNFKGZMMDNPBUQK-UHFFFAOYSA-N
XLogP2.52
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 52.52
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

2-[4-(4-ethyltriazol-1-yl)-2-fluorophenyl]isoindole-1,3-dione
CID 168518560
2-(2-fluoro-4-methylphenyl)isoquinoline-1,3,4-trione
CID 101438443
1-[3-fluoro-4-(furan-2-yl)phenyl]-4-methyltriazole
CID 168526998
2-[3-chloro-4-(3-methylpyrazol-1-yl)phenyl]isoindole-1,3-dione
CID 168518087
2-(3-fluoro-4-thiomorpholin-4-ylphenyl)isoindole-1,3-dione
CID 168516267
2-chloro-N'-[2-fluoro-4-(4-methyltriazol-1-yl)phenyl]ethanimidamide
CID 169367840
1-(4-chloro-2-methylphenyl)-4-methyltriazole
CID 118286812
2-methyl-5-(4-methyltriazol-1-yl)aniline
CID 68603836
2-(4-fluoro-2-methylphenyl)isoquinoline-1,3,4-trione
CID 101438439
2-[5-(3,4-difluorophenyl)-2-methylphenyl]isoindole-1,3-dione
CID 167346877
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
2-bromo-6-[[2-fluoro-4-(4-methyltriazol-1-yl)phenyl]methoxy]pyridine
CID 166089592

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(4-methyltriazol-1-yl)phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-fluoro-4-(4-methyltriazol-1-yl)phenyl]isoindole-1,3-dione (CID 168518299) is 2-[2-fluoro-4-(4-methyltriazol-1-yl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-fluoro-4-(4-methyltriazol-1-yl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-fluoro-4-(4-methyltriazol-1-yl)phenyl]isoindole-1,3-dione is Cc1cn(-c2ccc(N3C(=O)c4ccccc4C3=O)c(F)c2)nn1.
What is the InChIKey of 2-[2-fluoro-4-(4-methyltriazol-1-yl)phenyl]isoindole-1,3-dione?
The InChIKey is NFKGZMMDNPBUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN4O2/c1-10-9-21(20-19-10)11-6-7-15(14(18)8-11)22-16(23)12-4-2-3-5-13(12)17(22)24/h2-9H,1H3.
What are the key properties of 2-[2-fluoro-4-(4-methyltriazol-1-yl)phenyl]isoindole-1,3-dione?
2-[2-fluoro-4-(4-methyltriazol-1-yl)phenyl]isoindole-1,3-dione has a molecular weight of 322.30 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(4-methyltriazol-1-yl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 168518299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).