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

C16H13N5O — CID 157038799

IUPAC2-[6-(4-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
SMILESCn1cnnc1-c1cccc(N2Cc3ccccc3C2=O)n1
InChIInChI=1S/C16H13N5O/c1-20-10-17-19-15(20)13-7-4-8-14(18-13)21-9-11-5-2-3-6-12(11)16(21)22/h2-8,10H,9H2,1H3
InChIKeySSKJXDZMHAPQEX-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.04
Rot. Bonds2

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

2-[6-(4-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one (PubChem CID 157038799) has the molecular formula C16H13N5O and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-[6-(4-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-(4-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
PubChem CID157038799
Molecular FormulaC16H13N5O
Molecular Weight291.31 g/mol
Exact Mass291.11
IUPAC Name2-[6-(4-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
SMILESCn1cnnc1-c1cccc(N2Cc3ccccc3C2=O)n1
InChIInChI=1S/C16H13N5O/c1-20-10-17-19-15(20)13-7-4-8-14(18-13)21-9-11-5-2-3-6-12(11)16(21)22/h2-8,10H,9H2,1H3
InChIKeySSKJXDZMHAPQEX-UHFFFAOYSA-N
XLogP2.04
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
CID 135351024
2-[6-(5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
CID 135351026
[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]boronic acid
CID 148580494
carbon dioxide;2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyrrolidin-1-yl-3H-isoindol-1-one
CID 162071353
2-[6-[(5S)-5-(hydroxymethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
CID 135351035
2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-4-yl-3H-isoindol-1-one
CID 135351043
2-[6-[(5R)-5-(bromomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
CID 140925388
4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole;2-phenyl-3H-isoindol-1-one
CID 178120057
2-[6-cyclopropyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-5-methoxy-3H-isoindol-1-one
CID 165410623
4-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]benzoic acid
CID 146559529
N-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]ethanesulfonamide
CID 175095219
5-methyl-6-nitro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
CID 156635522

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?
The IUPAC name of 2-[6-(4-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one (CID 157038799) is 2-[6-(4-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-(4-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[6-(4-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one is Cn1cnnc1-c1cccc(N2Cc3ccccc3C2=O)n1.
What is the InChIKey of 2-[6-(4-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?
The InChIKey is SSKJXDZMHAPQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O/c1-20-10-17-19-15(20)13-7-4-8-14(18-13)21-9-11-5-2-3-6-12(11)16(21)22/h2-8,10H,9H2,1H3.
What are the key properties of 2-[6-(4-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?
2-[6-(4-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one has a molecular weight of 291.31 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one is sourced from PubChem (CID 157038799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).