4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-5-one

C13H13N5O2 — CID 50983955

IUPAC4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESCc1noc(C)c1-n1c(Cc2ccncc2)n[nH]c1=O
InChIInChI=1S/C13H13N5O2/c1-8-12(9(2)20-17-8)18-11(15-16-13(18)19)7-10-3-5-14-6-4-10/h3-6H,7H2,1-2H3,(H,16,19)
InChIKeyINVVNFIMBZDAMT-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.15
Rot. Bonds3

About 4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-5-one

4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-5-one (PubChem CID 50983955) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-5-one
PubChem CID50983955
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESCc1noc(C)c1-n1c(Cc2ccncc2)n[nH]c1=O
InChIInChI=1S/C13H13N5O2/c1-8-12(9(2)20-17-8)18-11(15-16-13(18)19)7-10-3-5-14-6-4-10/h3-6H,7H2,1-2H3,(H,16,19)
InChIKeyINVVNFIMBZDAMT-UHFFFAOYSA-N
XLogP1.15
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(4-fluorophenyl)methyl]-4-hydroxy-1H-imidazol-2-one
CID 91038546
3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxy-5-(1H-imidazol-5-ylmethyl)-1H-imidazol-2-one
CID 90962455
5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(pyridin-4-ylmethylamino)-1H-pyridin-2-one
CID 121379049
4-methyl-3-pyridin-4-yl-1H-1,2,4-triazol-5-one
CID 3088268
2-(3,5-dimethyl-1,2-oxazol-4-yl)isoindole-1,3-dione
CID 118727406
6-methyl-5-(pyridin-4-ylmethyl)-1H-pyrimidine-2,4-dione
CID 83956057
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyridine
CID 18726727
3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 16661082
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrimidin-4-one
CID 115679422
3-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-1H-1,2,4-triazol-5-one
CID 166452097
3-benzyl-4-butyl-1H-1,2,4-triazol-5-one
CID 2824779
4-[[4-(pyridin-4-ylmethyl)phenyl]methyl]pyridine
CID 20646252

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-5-one (CID 50983955) is 4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-5-one is Cc1noc(C)c1-n1c(Cc2ccncc2)n[nH]c1=O.
What is the InChIKey of 4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is INVVNFIMBZDAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c1-8-12(9(2)20-17-8)18-11(15-16-13(18)19)7-10-3-5-14-6-4-10/h3-6H,7H2,1-2H3,(H,16,19).
What are the key properties of 4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-5-one?
4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 271.28 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50983955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).