2,3-dihydro-1H-isoindol-5-yl-(3-methyltriazol-4-yl)methanone

C12H12N4O — CID 114692378

IUPAC2,3-dihydro-1H-isoindol-5-yl-(3-methyltriazol-4-yl)methanone
SMILESCn1nncc1C(=O)c1ccc2c(c1)CNC2
InChIInChI=1S/C12H12N4O/c1-16-11(7-14-15-16)12(17)8-2-3-9-5-13-6-10(9)4-8/h2-4,7,13H,5-6H2,1H3
InChIKeySWHABJVSBSESQP-UHFFFAOYSA-N
MW228.25 g/mol
LogP0.65
Rot. Bonds2

About 2,3-dihydro-1H-isoindol-5-yl-(3-methyltriazol-4-yl)methanone

2,3-dihydro-1H-isoindol-5-yl-(3-methyltriazol-4-yl)methanone (PubChem CID 114692378) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is 2,3-dihydro-1H-isoindol-5-yl-(3-methyltriazol-4-yl)methanone.

Molecular Properties

Compound Name2,3-dihydro-1H-isoindol-5-yl-(3-methyltriazol-4-yl)methanone
PubChem CID114692378
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC Name2,3-dihydro-1H-isoindol-5-yl-(3-methyltriazol-4-yl)methanone
SMILESCn1nncc1C(=O)c1ccc2c(c1)CNC2
InChIInChI=1S/C12H12N4O/c1-16-11(7-14-15-16)12(17)8-2-3-9-5-13-6-10(9)4-8/h2-4,7,13H,5-6H2,1H3
InChIKeySWHABJVSBSESQP-UHFFFAOYSA-N
XLogP0.65
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3,4-dichlorophenyl)-(3-methyltriazol-4-yl)methanone
CID 114686112
(4-amino-3-bromophenyl)-(3-methyltriazol-4-yl)methanone
CID 114692107
2,3-dihydro-1H-isoindol-5-yl-(5-methylthiophen-3-yl)methanone
CID 116613125
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1H-isoindol-5-yl)methanone
CID 114671265
2,3-dihydro-1H-isoindol-5-yl-(2-methylphenyl)methanone
CID 116613082
(2-chloro-4-pyridinyl)-(3-methyltriazol-4-yl)methanone
CID 114686077
1-(2,3-dihydro-1H-isoindol-5-yl)propan-1-one
CID 116612892
2,3-dihydro-1H-isoindol-5-yl-(3-methoxyphenyl)methanone
CID 116612991
2,3-dihydro-1H-isoindol-5-yl(isoquinolin-4-yl)methanone
CID 116612971
3-methyltriazole-4-carbonyl chloride
CID 119095890
2,3-dihydro-1H-isoindol-5-yl(thiophen-2-yl)methanone
CID 116613111
2,3-dihydro-1H-isoindole-5-carboxylic acid;furan
CID 146222356

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-isoindol-5-yl-(3-methyltriazol-4-yl)methanone?
The IUPAC name of 2,3-dihydro-1H-isoindol-5-yl-(3-methyltriazol-4-yl)methanone (CID 114692378) is 2,3-dihydro-1H-isoindol-5-yl-(3-methyltriazol-4-yl)methanone.
What is the SMILES notation for 2,3-dihydro-1H-isoindol-5-yl-(3-methyltriazol-4-yl)methanone?
The canonical SMILES for 2,3-dihydro-1H-isoindol-5-yl-(3-methyltriazol-4-yl)methanone is Cn1nncc1C(=O)c1ccc2c(c1)CNC2.
What is the InChIKey of 2,3-dihydro-1H-isoindol-5-yl-(3-methyltriazol-4-yl)methanone?
The InChIKey is SWHABJVSBSESQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c1-16-11(7-14-15-16)12(17)8-2-3-9-5-13-6-10(9)4-8/h2-4,7,13H,5-6H2,1H3.
What are the key properties of 2,3-dihydro-1H-isoindol-5-yl-(3-methyltriazol-4-yl)methanone?
2,3-dihydro-1H-isoindol-5-yl-(3-methyltriazol-4-yl)methanone has a molecular weight of 228.25 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-isoindol-5-yl-(3-methyltriazol-4-yl)methanone is sourced from PubChem (CID 114692378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).