[3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-piperazin-1-ylmethanone

C19H21N5O — CID 84614482

IUPAC[3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-piperazin-1-ylmethanone
SMILESCc1ccc(Cc2nnc3c(C(=O)N4CCNCC4)cccn23)cc1
InChIInChI=1S/C19H21N5O/c1-14-4-6-15(7-5-14)13-17-21-22-18-16(3-2-10-24(17)18)19(25)23-11-8-20-9-12-23/h2-7,10,20H,8-9,11-13H2,1H3
InChIKeyNQGOASXJQICCKP-UHFFFAOYSA-N
MW335.41 g/mol
LogP1.67
Rot. Bonds3

About [3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-piperazin-1-ylmethanone

[3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-piperazin-1-ylmethanone (PubChem CID 84614482) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is [3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-piperazin-1-ylmethanone
PubChem CID84614482
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name[3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-piperazin-1-ylmethanone
SMILESCc1ccc(Cc2nnc3c(C(=O)N4CCNCC4)cccn23)cc1
InChIInChI=1S/C19H21N5O/c1-14-4-6-15(7-5-14)13-17-21-22-18-16(3-2-10-24(17)18)19(25)23-11-8-20-9-12-23/h2-7,10,20H,8-9,11-13H2,1H3
InChIKeyNQGOASXJQICCKP-UHFFFAOYSA-N
XLogP1.67
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-piperazin-1-ylmethanone?
The IUPAC name of [3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-piperazin-1-ylmethanone (CID 84614482) is [3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-piperazin-1-ylmethanone is Cc1ccc(Cc2nnc3c(C(=O)N4CCNCC4)cccn23)cc1.
What is the InChIKey of [3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-piperazin-1-ylmethanone?
The InChIKey is NQGOASXJQICCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O/c1-14-4-6-15(7-5-14)13-17-21-22-18-16(3-2-10-24(17)18)19(25)23-11-8-20-9-12-23/h2-7,10,20H,8-9,11-13H2,1H3.
What are the key properties of [3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-piperazin-1-ylmethanone?
[3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-piperazin-1-ylmethanone has a molecular weight of 335.41 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 84614482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).