N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3,4-dihydro-1H-isochromene-5-carboxamide

C18H18N4O2 — CID 138025292

IUPACN-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3,4-dihydro-1H-isochromene-5-carboxamide
SMILESCN(Cc1nnc2ccccn12)C(=O)c1cccc2c1CCOC2
InChIInChI=1S/C18H18N4O2/c1-21(11-17-20-19-16-7-2-3-9-22(16)17)18(23)15-6-4-5-13-12-24-10-8-14(13)15/h2-7,9H,8,10-12H2,1H3
InChIKeyMHSXVLIIMKPESP-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.07
Rot. Bonds3

About N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3,4-dihydro-1H-isochromene-5-carboxamide

N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3,4-dihydro-1H-isochromene-5-carboxamide (PubChem CID 138025292) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3,4-dihydro-1H-isochromene-5-carboxamide.

Molecular Properties

Compound NameN-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3,4-dihydro-1H-isochromene-5-carboxamide
PubChem CID138025292
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC NameN-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3,4-dihydro-1H-isochromene-5-carboxamide
SMILESCN(Cc1nnc2ccccn12)C(=O)c1cccc2c1CCOC2
InChIInChI=1S/C18H18N4O2/c1-21(11-17-20-19-16-7-2-3-9-22(16)17)18(23)15-6-4-5-13-12-24-10-8-14(13)15/h2-7,9H,8,10-12H2,1H3
InChIKeyMHSXVLIIMKPESP-UHFFFAOYSA-N
XLogP2.07
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5R,7S)-1-ethyl-N,5,7-trimethyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide
CID 146113637
N,4-dimethyl-2-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1H-quinoline-3-carboxamide
CID 71977706
1-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 97086236
tert-butyl N-[4-[methyl([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]-4-oxobutyl]carbamate
CID 60613145
1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 97086235
2-(methylamino)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide
CID 62638996
(2S)-N-methyl-2-phenyl-2-phenylsulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 52502293
(E)-3-(4-chlorophenyl)-N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-enamide
CID 52827378
N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 9020998
(3R)-N-methyl-5-oxo-1-phenyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 94816759
N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]furan-3-carboxamide
CID 46516662
2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]butanoic acid
CID 115352247

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3,4-dihydro-1H-isochromene-5-carboxamide?
The IUPAC name of N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3,4-dihydro-1H-isochromene-5-carboxamide (CID 138025292) is N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3,4-dihydro-1H-isochromene-5-carboxamide.
What is the SMILES notation for N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3,4-dihydro-1H-isochromene-5-carboxamide?
The canonical SMILES for N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3,4-dihydro-1H-isochromene-5-carboxamide is CN(Cc1nnc2ccccn12)C(=O)c1cccc2c1CCOC2.
What is the InChIKey of N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3,4-dihydro-1H-isochromene-5-carboxamide?
The InChIKey is MHSXVLIIMKPESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-21(11-17-20-19-16-7-2-3-9-22(16)17)18(23)15-6-4-5-13-12-24-10-8-14(13)15/h2-7,9H,8,10-12H2,1H3.
What are the key properties of N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3,4-dihydro-1H-isochromene-5-carboxamide?
N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3,4-dihydro-1H-isochromene-5-carboxamide has a molecular weight of 322.37 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3,4-dihydro-1H-isochromene-5-carboxamide is sourced from PubChem (CID 138025292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).