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

C20H20FN5O — CID 91529488

IUPAC2-tert-butyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]isoindol-1-ol
SMILESCc1c(-c2ccc3c(O)n(C(C)(C)C)cc3c2)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/h5-11,27H,1-4H3
InChIKeyDVQSESVYQGHOCB-UHFFFAOYSA-N
MW365.41 g/mol
LogP4.19
Rot. Bonds2

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

2-tert-butyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]isoindol-1-ol (PubChem CID 91529488) 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]isoindol-1-ol.

Molecular Properties

Compound Name2-tert-butyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]isoindol-1-ol
PubChem CID91529488
Molecular FormulaC20H20FN5O
Molecular Weight365.41 g/mol
Exact Mass365.17
IUPAC Name2-tert-butyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]isoindol-1-ol
SMILESCc1c(-c2ccc3c(O)n(C(C)(C)C)cc3c2)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/h5-11,27H,1-4H3
InChIKeyDVQSESVYQGHOCB-UHFFFAOYSA-N
XLogP4.19
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]isoindol-1-ol?
The IUPAC name of 2-tert-butyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]isoindol-1-ol (CID 91529488) is 2-tert-butyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]isoindol-1-ol.
What is the SMILES notation for 2-tert-butyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]isoindol-1-ol?
The canonical SMILES for 2-tert-butyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]isoindol-1-ol is Cc1c(-c2ccc3c(O)n(C(C)(C)C)cc3c2)nnn1-c1cccnc1F.
What is the InChIKey of 2-tert-butyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]isoindol-1-ol?
The InChIKey is DVQSESVYQGHOCB-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/h5-11,27H,1-4H3.
What are the key properties of 2-tert-butyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]isoindol-1-ol?
2-tert-butyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]isoindol-1-ol has a molecular weight of 365.41 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 6 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]isoindol-1-ol is sourced from PubChem (CID 91529488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).