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

C19H19N5O — CID 134136917

IUPAC2-[6-[4-[(2R)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
SMILESCC[C@@H](C)n1cnnc1-c1cccc(N2Cc3ccccc3C2=O)n1
InChIInChI=1S/C19H19N5O/c1-3-13(2)24-12-20-22-18(24)16-9-6-10-17(21-16)23-11-14-7-4-5-8-15(14)19(23)25/h4-10,12-13H,3,11H2,1-2H3/t13-/m1/s1
InChIKeyMDNLGCOLKNCNIF-CYBMUJFWSA-N
MW333.39 g/mol
LogP3.47
Rot. Bonds4

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

2-[6-[4-[(2R)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one (PubChem CID 134136917) has the molecular formula C19H19N5O and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-[6-[4-[(2R)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-[4-[(2R)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
PubChem CID134136917
Molecular FormulaC19H19N5O
Molecular Weight333.39 g/mol
Exact Mass333.16
IUPAC Name2-[6-[4-[(2R)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
SMILESCC[C@@H](C)n1cnnc1-c1cccc(N2Cc3ccccc3C2=O)n1
InChIInChI=1S/C19H19N5O/c1-3-13(2)24-12-20-22-18(24)16-9-6-10-17(21-16)23-11-14-7-4-5-8-15(14)19(23)25/h4-10,12-13H,3,11H2,1-2H3/t13-/m1/s1
InChIKeyMDNLGCOLKNCNIF-CYBMUJFWSA-N
XLogP3.47
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[6-[4-[(2R)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one with MolForge

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Related Compounds

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CID 455583
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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[(2R)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one?
The IUPAC name of 2-[6-[4-[(2R)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one (CID 134136917) is 2-[6-[4-[(2R)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-[4-[(2R)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[6-[4-[(2R)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one is CC[C@@H](C)n1cnnc1-c1cccc(N2Cc3ccccc3C2=O)n1.
What is the InChIKey of 2-[6-[4-[(2R)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one?
The InChIKey is MDNLGCOLKNCNIF-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H19N5O/c1-3-13(2)24-12-20-22-18(24)16-9-6-10-17(21-16)23-11-14-7-4-5-8-15(14)19(23)25/h4-10,12-13H,3,11H2,1-2H3/t13-/m1/s1.
What are the key properties of 2-[6-[4-[(2R)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one?
2-[6-[4-[(2R)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one has a molecular weight of 333.39 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[(2R)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one is sourced from PubChem (CID 134136917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).