4-ethyl-3-[(3R)-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one

C17H26N6O — CID 95221800

IUPAC4-ethyl-3-[(3R)-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one
SMILESCCn1c([C@@H]2CCCN(c3cc(C)nc(C(C)C)n3)C2)n[nH]c1=O
InChIInChI=1S/C17H26N6O/c1-5-23-16(20-21-17(23)24)13-7-6-8-22(10-13)14-9-12(4)18-15(19-14)11(2)3/h9,11,13H,5-8,10H2,1-4H3,(H,21,24)/t13-/m1/s1
InChIKeyHBUCJGYQBPETQH-CYBMUJFWSA-N
MW330.44 g/mol
LogP2.20
Rot. Bonds4

About 4-ethyl-3-[(3R)-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one

4-ethyl-3-[(3R)-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one (PubChem CID 95221800) has the molecular formula C17H26N6O and a molecular weight of 330.44 g/mol. Its IUPAC name is 4-ethyl-3-[(3R)-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[(3R)-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one
PubChem CID95221800
Molecular FormulaC17H26N6O
Molecular Weight330.44 g/mol
Exact Mass330.22
IUPAC Name4-ethyl-3-[(3R)-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one
SMILESCCn1c([C@@H]2CCCN(c3cc(C)nc(C(C)C)n3)C2)n[nH]c1=O
InChIInChI=1S/C17H26N6O/c1-5-23-16(20-21-17(23)24)13-7-6-8-22(10-13)14-9-12(4)18-15(19-14)11(2)3/h9,11,13H,5-8,10H2,1-4H3,(H,21,24)/t13-/m1/s1
InChIKeyHBUCJGYQBPETQH-CYBMUJFWSA-N
XLogP2.20
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-ethyl-3-[(3R)-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-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-3-[(3R)-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[(3R)-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one (CID 95221800) is 4-ethyl-3-[(3R)-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[(3R)-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[(3R)-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one is CCn1c([C@@H]2CCCN(c3cc(C)nc(C(C)C)n3)C2)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-[(3R)-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is HBUCJGYQBPETQH-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H26N6O/c1-5-23-16(20-21-17(23)24)13-7-6-8-22(10-13)14-9-12(4)18-15(19-14)11(2)3/h9,11,13H,5-8,10H2,1-4H3,(H,21,24)/t13-/m1/s1.
What are the key properties of 4-ethyl-3-[(3R)-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one?
4-ethyl-3-[(3R)-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 330.44 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[(3R)-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 95221800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).