5-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-2-propan-2-ylisoindole-1,3-dione

C20H16F2N4O2 — CID 23158124

IUPAC5-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-2-propan-2-ylisoindole-1,3-dione
SMILESCc1c(-c2ccc3c(c2)C(=O)N(C(C)C)C3=O)nnn1-c1ccc(F)cc1F
InChIInChI=1S/C20H16F2N4O2/c1-10(2)25-19(27)14-6-4-12(8-15(14)20(25)28)18-11(3)26(24-23-18)17-7-5-13(21)9-16(17)22/h4-10H,1-3H3
InChIKeyVQPKFJBEIDCBMB-UHFFFAOYSA-N
MW382.37 g/mol
LogP3.53
Rot. Bonds3

About 5-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-2-propan-2-ylisoindole-1,3-dione

5-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-2-propan-2-ylisoindole-1,3-dione (PubChem CID 23158124) has the molecular formula C20H16F2N4O2 and a molecular weight of 382.37 g/mol. Its IUPAC name is 5-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-2-propan-2-ylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-2-propan-2-ylisoindole-1,3-dione
PubChem CID23158124
Molecular FormulaC20H16F2N4O2
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Name5-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-2-propan-2-ylisoindole-1,3-dione
SMILESCc1c(-c2ccc3c(c2)C(=O)N(C(C)C)C3=O)nnn1-c1ccc(F)cc1F
InChIInChI=1S/C20H16F2N4O2/c1-10(2)25-19(27)14-6-4-12(8-15(14)20(25)28)18-11(3)26(24-23-18)17-7-5-13(21)9-16(17)22/h4-10H,1-3H3
InChIKeyVQPKFJBEIDCBMB-UHFFFAOYSA-N
XLogP3.53
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-2-propan-2-ylisoindole-1,3-dione?
The IUPAC name of 5-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-2-propan-2-ylisoindole-1,3-dione (CID 23158124) is 5-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-2-propan-2-ylisoindole-1,3-dione.
What is the SMILES notation for 5-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-2-propan-2-ylisoindole-1,3-dione?
The canonical SMILES for 5-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-2-propan-2-ylisoindole-1,3-dione is Cc1c(-c2ccc3c(c2)C(=O)N(C(C)C)C3=O)nnn1-c1ccc(F)cc1F.
What is the InChIKey of 5-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-2-propan-2-ylisoindole-1,3-dione?
The InChIKey is VQPKFJBEIDCBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O2/c1-10(2)25-19(27)14-6-4-12(8-15(14)20(25)28)18-11(3)26(24-23-18)17-7-5-13(21)9-16(17)22/h4-10H,1-3H3.
What are the key properties of 5-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-2-propan-2-ylisoindole-1,3-dione?
5-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-2-propan-2-ylisoindole-1,3-dione has a molecular weight of 382.37 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-2-propan-2-ylisoindole-1,3-dione is sourced from PubChem (CID 23158124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).