[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone

C15H20N6O — CID 95737135

IUPAC[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
SMILESCc1nc(C)n([C@H]2CCCN(C(=O)c3cncnc3C)C2)n1
InChIInChI=1S/C15H20N6O/c1-10-14(7-16-9-17-10)15(22)20-6-4-5-13(8-20)21-12(3)18-11(2)19-21/h7,9,13H,4-6,8H2,1-3H3/t13-/m0/s1
InChIKeyOMBRSRJIIWWNCA-ZDUSSCGKSA-N
MW300.37 g/mol
LogP1.47
Rot. Bonds2

About [(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone

[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone (PubChem CID 95737135) has the molecular formula C15H20N6O and a molecular weight of 300.37 g/mol. Its IUPAC name is [(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
PubChem CID95737135
Molecular FormulaC15H20N6O
Molecular Weight300.37 g/mol
Exact Mass300.17
IUPAC Name[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
SMILESCc1nc(C)n([C@H]2CCCN(C(=O)c3cncnc3C)C2)n1
InChIInChI=1S/C15H20N6O/c1-10-14(7-16-9-17-10)15(22)20-6-4-5-13(8-20)21-12(3)18-11(2)19-21/h7,9,13H,4-6,8H2,1-3H3/t13-/m0/s1
InChIKeyOMBRSRJIIWWNCA-ZDUSSCGKSA-N
XLogP1.47
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 95382852
[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 95737115
[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 95737234
[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone
CID 95737277
6-cyclopropyl-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 136563551
[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 95737222
[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(5-methylfuran-2-yl)methanone
CID 95736860
[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 95737221
[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(4-ethoxyphenyl)methanone
CID 95736821
[(1R)-cyclohex-3-en-1-yl]-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95736942
1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 95737013
[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(5-methoxy-1,3-dimethylpyrazol-4-yl)methanone
CID 95767253

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone?
The IUPAC name of [(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone (CID 95737135) is [(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone?
The canonical SMILES for [(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone is Cc1nc(C)n([C@H]2CCCN(C(=O)c3cncnc3C)C2)n1.
What is the InChIKey of [(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone?
The InChIKey is OMBRSRJIIWWNCA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20N6O/c1-10-14(7-16-9-17-10)15(22)20-6-4-5-13(8-20)21-12(3)18-11(2)19-21/h7,9,13H,4-6,8H2,1-3H3/t13-/m0/s1.
What are the key properties of [(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone?
[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone has a molecular weight of 300.37 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone is sourced from PubChem (CID 95737135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).