4-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one

C15H23N5OS — CID 56865069

IUPAC4-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CC2CCNCC2)nn(Cc2csc(C)n2)c1=O
InChIInChI=1S/C15H23N5OS/c1-3-19-14(8-12-4-6-16-7-5-12)18-20(15(19)21)9-13-10-22-11(2)17-13/h10,12,16H,3-9H2,1-2H3
InChIKeyWAHMDDKSLUHRNB-UHFFFAOYSA-N
MW321.45 g/mol
LogP1.42
Rot. Bonds5

About 4-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one

4-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one (PubChem CID 56865069) has the molecular formula C15H23N5OS and a molecular weight of 321.45 g/mol. Its IUPAC name is 4-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
PubChem CID56865069
Molecular FormulaC15H23N5OS
Molecular Weight321.45 g/mol
Exact Mass321.16
IUPAC Name4-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CC2CCNCC2)nn(Cc2csc(C)n2)c1=O
InChIInChI=1S/C15H23N5OS/c1-3-19-14(8-12-4-6-16-7-5-12)18-20(15(19)21)9-13-10-22-11(2)17-13/h10,12,16H,3-9H2,1-2H3
InChIKeyWAHMDDKSLUHRNB-UHFFFAOYSA-N
XLogP1.42
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one (CID 56865069) is 4-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one is CCn1c(CC2CCNCC2)nn(Cc2csc(C)n2)c1=O.
What is the InChIKey of 4-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The InChIKey is WAHMDDKSLUHRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5OS/c1-3-19-14(8-12-4-6-16-7-5-12)18-20(15(19)21)9-13-10-22-11(2)17-13/h10,12,16H,3-9H2,1-2H3.
What are the key properties of 4-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
4-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one has a molecular weight of 321.45 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 56865069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).