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

C23H26N4O — CID 125167211

IUPAC[3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-[(3S)-3-(2-methylphenyl)piperidin-1-yl]methanone
SMILESCc1ccccc1[C@@H]1CCCN(C(=O)c2cccc(-c3nc(C)n(C)n3)c2)C1
InChIInChI=1S/C23H26N4O/c1-16-8-4-5-12-21(16)20-11-7-13-27(15-20)23(28)19-10-6-9-18(14-19)22-24-17(2)26(3)25-22/h4-6,8-10,12,14,20H,7,11,13,15H2,1-3H3/t20-/m1/s1
InChIKeyRNRDEUQHRPOFDC-HXUWFJFHSA-N
MW374.49 g/mol
LogP4.12
Rot. Bonds3

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

[3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-[(3S)-3-(2-methylphenyl)piperidin-1-yl]methanone (PubChem CID 125167211) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is [3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-[(3S)-3-(2-methylphenyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-[(3S)-3-(2-methylphenyl)piperidin-1-yl]methanone
PubChem CID125167211
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name[3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-[(3S)-3-(2-methylphenyl)piperidin-1-yl]methanone
SMILESCc1ccccc1[C@@H]1CCCN(C(=O)c2cccc(-c3nc(C)n(C)n3)c2)C1
InChIInChI=1S/C23H26N4O/c1-16-8-4-5-12-21(16)20-11-7-13-27(15-20)23(28)19-10-6-9-18(14-19)22-24-17(2)26(3)25-22/h4-6,8-10,12,14,20H,7,11,13,15H2,1-3H3/t20-/m1/s1
InChIKeyRNRDEUQHRPOFDC-HXUWFJFHSA-N
XLogP4.12
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(5-amino-3-pyridinyl)phenyl]-[3-(2-methylphenyl)piperidin-1-yl]methanone
CID 119073506
[3-(5-amino-3-pyridinyl)phenyl]-[(3S)-3-(2-methylphenyl)piperidin-1-yl]methanone
CID 126451314
(2S)-1-[3-(1,5-dimethyl-1,2,4-triazol-3-yl)benzoyl]pyrrolidine-2-carboxamide
CID 118771500
6-[3-(2-methylphenyl)piperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
CID 70723396
3-chloro-5-[3-(2-methylphenyl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 70763427
[(3R)-3-[6-(3-methylphenyl)-2-pyridinyl]piperidin-1-yl]-phenylmethanone
CID 95808945
[(3S)-3-(2-methylphenyl)piperidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone
CID 25384156
[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 95292486
2-methyl-5-[1-(3-methylbenzoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541151
(3-hydroxypiperidin-1-yl)-(3-phenylphenyl)methanone
CID 110868609
[3-[6-(3-chlorophenyl)-2-pyridinyl]piperidin-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone
CID 110089801
[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 95331641

Frequently Asked Questions

What is the IUPAC name of [3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-[(3S)-3-(2-methylphenyl)piperidin-1-yl]methanone?
The IUPAC name of [3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-[(3S)-3-(2-methylphenyl)piperidin-1-yl]methanone (CID 125167211) is [3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-[(3S)-3-(2-methylphenyl)piperidin-1-yl]methanone.
What is the SMILES notation for [3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-[(3S)-3-(2-methylphenyl)piperidin-1-yl]methanone?
The canonical SMILES for [3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-[(3S)-3-(2-methylphenyl)piperidin-1-yl]methanone is Cc1ccccc1[C@@H]1CCCN(C(=O)c2cccc(-c3nc(C)n(C)n3)c2)C1.
What is the InChIKey of [3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-[(3S)-3-(2-methylphenyl)piperidin-1-yl]methanone?
The InChIKey is RNRDEUQHRPOFDC-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H26N4O/c1-16-8-4-5-12-21(16)20-11-7-13-27(15-20)23(28)19-10-6-9-18(14-19)22-24-17(2)26(3)25-22/h4-6,8-10,12,14,20H,7,11,13,15H2,1-3H3/t20-/m1/s1.
What are the key properties of [3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-[(3S)-3-(2-methylphenyl)piperidin-1-yl]methanone?
[3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-[(3S)-3-(2-methylphenyl)piperidin-1-yl]methanone has a molecular weight of 374.49 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-[(3S)-3-(2-methylphenyl)piperidin-1-yl]methanone is sourced from PubChem (CID 125167211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).