2-tert-butyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one

C20H20FN5O — CID 11245486

IUPAC2-tert-butyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one
SMILESCc1c(-c2ccc3c(c2)CN(C(C)(C)C)C3=O)nnn1-c1cccnc1F
InChIInChI=1S/C20H20FN5O/c1-12-17(23-24-26(12)16-6-5-9-22-18(16)21)13-7-8-15-14(10-13)11-25(19(15)27)20(2,3)4/h5-10H,11H2,1-4H3
InChIKeySZXDWTUVFLYFBV-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.53
Rot. Bonds2

About 2-tert-butyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one

2-tert-butyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one (PubChem CID 11245486) has the molecular formula C20H20FN5O and a molecular weight of 365.41 g/mol. Its IUPAC name is 2-tert-butyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-tert-butyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one
PubChem CID11245486
Molecular FormulaC20H20FN5O
Molecular Weight365.41 g/mol
Exact Mass365.17
IUPAC Name2-tert-butyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one
SMILESCc1c(-c2ccc3c(c2)CN(C(C)(C)C)C3=O)nnn1-c1cccnc1F
InChIInChI=1S/C20H20FN5O/c1-12-17(23-24-26(12)16-6-5-9-22-18(16)21)13-7-8-15-14(10-13)11-25(19(15)27)20(2,3)4/h5-10H,11H2,1-4H3
InChIKeySZXDWTUVFLYFBV-UHFFFAOYSA-N
XLogP3.53
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one?
The IUPAC name of 2-tert-butyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one (CID 11245486) is 2-tert-butyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-tert-butyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-tert-butyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one is Cc1c(-c2ccc3c(c2)CN(C(C)(C)C)C3=O)nnn1-c1cccnc1F.
What is the InChIKey of 2-tert-butyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one?
The InChIKey is SZXDWTUVFLYFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O/c1-12-17(23-24-26(12)16-6-5-9-22-18(16)21)13-7-8-15-14(10-13)11-25(19(15)27)20(2,3)4/h5-10H,11H2,1-4H3.
What are the key properties of 2-tert-butyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one?
2-tert-butyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one has a molecular weight of 365.41 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 11245486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).