2-[4-(4-ethyltriazol-1-yl)-2-fluorophenyl]isoindole-1,3-dione

C18H13FN4O2 — CID 168518560

IUPAC2-[4-(4-ethyltriazol-1-yl)-2-fluorophenyl]isoindole-1,3-dione
SMILESCCc1cn(-c2ccc(N3C(=O)c4ccccc4C3=O)c(F)c2)nn1
InChIInChI=1S/C18H13FN4O2/c1-2-11-10-22(21-20-11)12-7-8-16(15(19)9-12)23-17(24)13-5-3-4-6-14(13)18(23)25/h3-10H,2H2,1H3
InChIKeyGTUVQRFKXJBARU-UHFFFAOYSA-N
MW336.33 g/mol
LogP2.77
Rot. Bonds3

About 2-[4-(4-ethyltriazol-1-yl)-2-fluorophenyl]isoindole-1,3-dione

2-[4-(4-ethyltriazol-1-yl)-2-fluorophenyl]isoindole-1,3-dione (PubChem CID 168518560) has the molecular formula C18H13FN4O2 and a molecular weight of 336.33 g/mol. Its IUPAC name is 2-[4-(4-ethyltriazol-1-yl)-2-fluorophenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-ethyltriazol-1-yl)-2-fluorophenyl]isoindole-1,3-dione
PubChem CID168518560
Molecular FormulaC18H13FN4O2
Molecular Weight336.33 g/mol
Exact Mass336.10
IUPAC Name2-[4-(4-ethyltriazol-1-yl)-2-fluorophenyl]isoindole-1,3-dione
SMILESCCc1cn(-c2ccc(N3C(=O)c4ccccc4C3=O)c(F)c2)nn1
InChIInChI=1S/C18H13FN4O2/c1-2-11-10-22(21-20-11)12-7-8-16(15(19)9-12)23-17(24)13-5-3-4-6-14(13)18(23)25/h3-10H,2H2,1H3
InChIKeyGTUVQRFKXJBARU-UHFFFAOYSA-N
XLogP2.77
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 52.77
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

(18F)MK-1312
CID 53316847
2-cyclopropyl-5-(1-(2-fluoro-3-pyridinyl)-5-methyl-1H-1,2,3-triazol-4-yl)-2,3-dihydro-1H-isoindol-1-one
CID 11175501
MK-5435
CID 15985251
5-(1-(2-fluoropyridin-3-yl)-5-methyl-1H-1,2,3-triazol-4-yl)-2-isopropylisoindolin-1-one
CID 11325594
2-ethyl-5-(1-(2-fluoropyridin-3-yl)-5-methyl-1H-1,2,3-triazol-4-yl)isoindolin-1-one
CID 11772069
5-(1-(2-fluoropyridin-3-yl)-5-methyl-1H-1,2,3-triazol-4-yl)-2-propylisoindolin-1-one
CID 15985249
(18F)Fpit
CID 70702462
2-[[4-(4-Pentylphenyl)triazol-1-yl]methyl]isoindole-1,3-dione
CID 24789334
1-((1-Benzyl-1h-1,2,3-triazol-4-yl)methyl)indoline-2,3-dione
CID 86096454
2-[(1-Benzyltriazol-4-yl)methyl]isoindole-1,3-dione
CID 11723392
1-[(1-Phenyltriazol-4-yl)methyl]-2-propan-2-ylindazol-3-one
CID 51361331
2-[[1-(1,4-Dioxonaphthalen-2-yl)triazol-4-yl]methyl]isoindole-1,3-dione
CID 73351877

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethyltriazol-1-yl)-2-fluorophenyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(4-ethyltriazol-1-yl)-2-fluorophenyl]isoindole-1,3-dione (CID 168518560) is 2-[4-(4-ethyltriazol-1-yl)-2-fluorophenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(4-ethyltriazol-1-yl)-2-fluorophenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(4-ethyltriazol-1-yl)-2-fluorophenyl]isoindole-1,3-dione is CCc1cn(-c2ccc(N3C(=O)c4ccccc4C3=O)c(F)c2)nn1.
What is the InChIKey of 2-[4-(4-ethyltriazol-1-yl)-2-fluorophenyl]isoindole-1,3-dione?
The InChIKey is GTUVQRFKXJBARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O2/c1-2-11-10-22(21-20-11)12-7-8-16(15(19)9-12)23-17(24)13-5-3-4-6-14(13)18(23)25/h3-10H,2H2,1H3.
What are the key properties of 2-[4-(4-ethyltriazol-1-yl)-2-fluorophenyl]isoindole-1,3-dione?
2-[4-(4-ethyltriazol-1-yl)-2-fluorophenyl]isoindole-1,3-dione has a molecular weight of 336.33 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethyltriazol-1-yl)-2-fluorophenyl]isoindole-1,3-dione is sourced from PubChem (CID 168518560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).