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

C16H25N5OS — CID 50972428

IUPAC4-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
SMILESCCc1nc(Cn2nc(CC3CCNCC3)n(CC)c2=O)cs1
InChIInChI=1S/C16H25N5OS/c1-3-15-18-13(11-23-15)10-21-16(22)20(4-2)14(19-21)9-12-5-7-17-8-6-12/h11-12,17H,3-10H2,1-2H3
InChIKeyMCVUVJYKKKQHKI-UHFFFAOYSA-N
MW335.48 g/mol
LogP1.67
Rot. Bonds6

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

4-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one (PubChem CID 50972428) has the molecular formula C16H25N5OS and a molecular weight of 335.48 g/mol. Its IUPAC name is 4-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
PubChem CID50972428
Molecular FormulaC16H25N5OS
Molecular Weight335.48 g/mol
Exact Mass335.18
IUPAC Name4-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
SMILESCCc1nc(Cn2nc(CC3CCNCC3)n(CC)c2=O)cs1
InChIInChI=1S/C16H25N5OS/c1-3-15-18-13(11-23-15)10-21-16(22)20(4-2)14(19-21)9-12-5-7-17-8-6-12/h11-12,17H,3-10H2,1-2H3
InChIKeyMCVUVJYKKKQHKI-UHFFFAOYSA-N
XLogP1.67
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.48
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one (CID 50972428) is 4-ethyl-2-[(2-ethyl-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-ethyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one is CCc1nc(Cn2nc(CC3CCNCC3)n(CC)c2=O)cs1.
What is the InChIKey of 4-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The InChIKey is MCVUVJYKKKQHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5OS/c1-3-15-18-13(11-23-15)10-21-16(22)20(4-2)14(19-21)9-12-5-7-17-8-6-12/h11-12,17H,3-10H2,1-2H3.
What are the key properties of 4-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
4-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one has a molecular weight of 335.48 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 50972428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).