2-[6-[4-(1-fluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one

C18H16FN5O — CID 134141475

IUPAC2-[6-[4-(1-fluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
SMILESCC(CF)n1cnnc1-c1cccc(N2Cc3ccccc3C2=O)n1
InChIInChI=1S/C18H16FN5O/c1-12(9-19)24-11-20-22-17(24)15-7-4-8-16(21-15)23-10-13-5-2-3-6-14(13)18(23)25/h2-8,11-12H,9-10H2,1H3
InChIKeyLXDZRWLAHWDNAD-UHFFFAOYSA-N
MW337.36 g/mol
LogP3.03
Rot. Bonds4

About 2-[6-[4-(1-fluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one

2-[6-[4-(1-fluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one (PubChem CID 134141475) has the molecular formula C18H16FN5O and a molecular weight of 337.36 g/mol. Its IUPAC name is 2-[6-[4-(1-fluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-[4-(1-fluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
PubChem CID134141475
Molecular FormulaC18H16FN5O
Molecular Weight337.36 g/mol
Exact Mass337.13
IUPAC Name2-[6-[4-(1-fluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
SMILESCC(CF)n1cnnc1-c1cccc(N2Cc3ccccc3C2=O)n1
InChIInChI=1S/C18H16FN5O/c1-12(9-19)24-11-20-22-17(24)15-7-4-8-16(21-15)23-10-13-5-2-3-6-14(13)18(23)25/h2-8,11-12H,9-10H2,1H3
InChIKeyLXDZRWLAHWDNAD-UHFFFAOYSA-N
XLogP3.03
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(1-fluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one?
The IUPAC name of 2-[6-[4-(1-fluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one (CID 134141475) is 2-[6-[4-(1-fluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-[4-(1-fluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[6-[4-(1-fluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one is CC(CF)n1cnnc1-c1cccc(N2Cc3ccccc3C2=O)n1.
What is the InChIKey of 2-[6-[4-(1-fluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one?
The InChIKey is LXDZRWLAHWDNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O/c1-12(9-19)24-11-20-22-17(24)15-7-4-8-16(21-15)23-10-13-5-2-3-6-14(13)18(23)25/h2-8,11-12H,9-10H2,1H3.
What are the key properties of 2-[6-[4-(1-fluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one?
2-[6-[4-(1-fluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one has a molecular weight of 337.36 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(1-fluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one is sourced from PubChem (CID 134141475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).