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

C19H19N5O2 — CID 134145185

IUPAC2-[6-[4-(4-hydroxybutan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
SMILESCC(CCO)n1cnnc1-c1cccc(N2Cc3ccccc3C2=O)n1
InChIInChI=1S/C19H19N5O2/c1-13(9-10-25)24-12-20-22-18(24)16-7-4-8-17(21-16)23-11-14-5-2-3-6-15(14)19(23)26/h2-8,12-13,25H,9-11H2,1H3
InChIKeyPZJKDONUMPDHJJ-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.44
Rot. Bonds5

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

2-[6-[4-(4-hydroxybutan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one (PubChem CID 134145185) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-[6-[4-(4-hydroxybutan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-[4-(4-hydroxybutan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
PubChem CID134145185
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name2-[6-[4-(4-hydroxybutan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
SMILESCC(CCO)n1cnnc1-c1cccc(N2Cc3ccccc3C2=O)n1
InChIInChI=1S/C19H19N5O2/c1-13(9-10-25)24-12-20-22-18(24)16-7-4-8-17(21-16)23-11-14-5-2-3-6-15(14)19(23)26/h2-8,12-13,25H,9-11H2,1H3
InChIKeyPZJKDONUMPDHJJ-UHFFFAOYSA-N
XLogP2.44
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(4-hydroxybutan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one?
The IUPAC name of 2-[6-[4-(4-hydroxybutan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one (CID 134145185) is 2-[6-[4-(4-hydroxybutan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-[4-(4-hydroxybutan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[6-[4-(4-hydroxybutan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one is CC(CCO)n1cnnc1-c1cccc(N2Cc3ccccc3C2=O)n1.
What is the InChIKey of 2-[6-[4-(4-hydroxybutan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one?
The InChIKey is PZJKDONUMPDHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2/c1-13(9-10-25)24-12-20-22-18(24)16-7-4-8-17(21-16)23-11-14-5-2-3-6-15(14)19(23)26/h2-8,12-13,25H,9-11H2,1H3.
What are the key properties of 2-[6-[4-(4-hydroxybutan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one?
2-[6-[4-(4-hydroxybutan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one has a molecular weight of 349.39 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(4-hydroxybutan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one is sourced from PubChem (CID 134145185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).