5-[1-(2-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]-2-propan-2-ylisoindol-1-ol

C19H18FN5O — CID 90759559

IUPAC5-[1-(2-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]-2-propan-2-ylisoindol-1-ol
SMILESCc1c(-c2ccc3c(O)n(C(C)C)cc3c2)nnn1-c1ccnc(F)c1
InChIInChI=1S/C19H18FN5O/c1-11(2)24-10-14-8-13(4-5-16(14)19(24)26)18-12(3)25(23-22-18)15-6-7-21-17(20)9-15/h4-11,26H,1-3H3
InChIKeyAHWWQBFWQURKIN-UHFFFAOYSA-N
MW351.39 g/mol
LogP4.02
Rot. Bonds3

About 5-[1-(2-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]-2-propan-2-ylisoindol-1-ol

5-[1-(2-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]-2-propan-2-ylisoindol-1-ol (PubChem CID 90759559) has the molecular formula C19H18FN5O and a molecular weight of 351.39 g/mol. Its IUPAC name is 5-[1-(2-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]-2-propan-2-ylisoindol-1-ol.

Molecular Properties

Compound Name5-[1-(2-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]-2-propan-2-ylisoindol-1-ol
PubChem CID90759559
Molecular FormulaC19H18FN5O
Molecular Weight351.39 g/mol
Exact Mass351.15
IUPAC Name5-[1-(2-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]-2-propan-2-ylisoindol-1-ol
SMILESCc1c(-c2ccc3c(O)n(C(C)C)cc3c2)nnn1-c1ccnc(F)c1
InChIInChI=1S/C19H18FN5O/c1-11(2)24-10-14-8-13(4-5-16(14)19(24)26)18-12(3)25(23-22-18)15-6-7-21-17(20)9-15/h4-11,26H,1-3H3
InChIKeyAHWWQBFWQURKIN-UHFFFAOYSA-N
XLogP4.02
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 54.02
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 5-[1-(2-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]-2-propan-2-ylisoindol-1-ol?
The IUPAC name of 5-[1-(2-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]-2-propan-2-ylisoindol-1-ol (CID 90759559) is 5-[1-(2-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]-2-propan-2-ylisoindol-1-ol.
What is the SMILES notation for 5-[1-(2-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]-2-propan-2-ylisoindol-1-ol?
The canonical SMILES for 5-[1-(2-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]-2-propan-2-ylisoindol-1-ol is Cc1c(-c2ccc3c(O)n(C(C)C)cc3c2)nnn1-c1ccnc(F)c1.
What is the InChIKey of 5-[1-(2-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]-2-propan-2-ylisoindol-1-ol?
The InChIKey is AHWWQBFWQURKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O/c1-11(2)24-10-14-8-13(4-5-16(14)19(24)26)18-12(3)25(23-22-18)15-6-7-21-17(20)9-15/h4-11,26H,1-3H3.
What are the key properties of 5-[1-(2-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]-2-propan-2-ylisoindol-1-ol?
5-[1-(2-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]-2-propan-2-ylisoindol-1-ol has a molecular weight of 351.39 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]-2-propan-2-ylisoindol-1-ol is sourced from PubChem (CID 90759559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).