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

C19H17N5O2 — CID 134144068

IUPAC2-[6-[4-(oxetan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1c1cccc(-c2nncn2CC2CCO2)n1
InChIInChI=1S/C19H17N5O2/c25-19-15-5-2-1-4-13(15)10-24(19)17-7-3-6-16(21-17)18-22-20-12-23(18)11-14-8-9-26-14/h1-7,12,14H,8-11H2
InChIKeyCKJGUCDHDJGQAC-UHFFFAOYSA-N
MW347.38 g/mol
LogP2.29
Rot. Bonds4

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

2-[6-[4-(oxetan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one (PubChem CID 134144068) has the molecular formula C19H17N5O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is 2-[6-[4-(oxetan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-[4-(oxetan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
PubChem CID134144068
Molecular FormulaC19H17N5O2
Molecular Weight347.38 g/mol
Exact Mass347.14
IUPAC Name2-[6-[4-(oxetan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1c1cccc(-c2nncn2CC2CCO2)n1
InChIInChI=1S/C19H17N5O2/c25-19-15-5-2-1-4-13(15)10-24(19)17-7-3-6-16(21-17)18-22-20-12-23(18)11-14-8-9-26-14/h1-7,12,14H,8-11H2
InChIKeyCKJGUCDHDJGQAC-UHFFFAOYSA-N
XLogP2.29
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(oxetan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one?
The IUPAC name of 2-[6-[4-(oxetan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one (CID 134144068) is 2-[6-[4-(oxetan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-[4-(oxetan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[6-[4-(oxetan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one is O=C1c2ccccc2CN1c1cccc(-c2nncn2CC2CCO2)n1.
What is the InChIKey of 2-[6-[4-(oxetan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one?
The InChIKey is CKJGUCDHDJGQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2/c25-19-15-5-2-1-4-13(15)10-24(19)17-7-3-6-16(21-17)18-22-20-12-23(18)11-14-8-9-26-14/h1-7,12,14H,8-11H2.
What are the key properties of 2-[6-[4-(oxetan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one?
2-[6-[4-(oxetan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one has a molecular weight of 347.38 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(oxetan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one is sourced from PubChem (CID 134144068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).