[(3S,4S)-3-imidazol-1-yl-4-methylpiperidin-1-yl]-(5-phenyl-2H-triazol-4-yl)methanone

C18H20N6O — CID 124627112

IUPAC[(3S,4S)-3-imidazol-1-yl-4-methylpiperidin-1-yl]-(5-phenyl-2H-triazol-4-yl)methanone
SMILESC[C@H]1CCN(C(=O)c2n[nH]nc2-c2ccccc2)C[C@H]1n1ccnc1
InChIInChI=1S/C18H20N6O/c1-13-7-9-23(11-15(13)24-10-8-19-12-24)18(25)17-16(20-22-21-17)14-5-3-2-4-6-14/h2-6,8,10,12-13,15H,7,9,11H2,1H3,(H,20,21,22)/t13-,15+/m0/s1
InChIKeyWZHWBANBXYIEBW-DZGCQCFKSA-N
MW336.40 g/mol
LogP2.39
Rot. Bonds3

About [(3S,4S)-3-imidazol-1-yl-4-methylpiperidin-1-yl]-(5-phenyl-2H-triazol-4-yl)methanone

[(3S,4S)-3-imidazol-1-yl-4-methylpiperidin-1-yl]-(5-phenyl-2H-triazol-4-yl)methanone (PubChem CID 124627112) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is [(3S,4S)-3-imidazol-1-yl-4-methylpiperidin-1-yl]-(5-phenyl-2H-triazol-4-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-imidazol-1-yl-4-methylpiperidin-1-yl]-(5-phenyl-2H-triazol-4-yl)methanone
PubChem CID124627112
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name[(3S,4S)-3-imidazol-1-yl-4-methylpiperidin-1-yl]-(5-phenyl-2H-triazol-4-yl)methanone
SMILESC[C@H]1CCN(C(=O)c2n[nH]nc2-c2ccccc2)C[C@H]1n1ccnc1
InChIInChI=1S/C18H20N6O/c1-13-7-9-23(11-15(13)24-10-8-19-12-24)18(25)17-16(20-22-21-17)14-5-3-2-4-6-14/h2-6,8,10,12-13,15H,7,9,11H2,1H3,(H,20,21,22)/t13-,15+/m0/s1
InChIKeyWZHWBANBXYIEBW-DZGCQCFKSA-N
XLogP2.39
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-imidazol-1-yl-4-methylpiperidin-1-yl]-(5-phenyl-2H-triazol-4-yl)methanone?
The IUPAC name of [(3S,4S)-3-imidazol-1-yl-4-methylpiperidin-1-yl]-(5-phenyl-2H-triazol-4-yl)methanone (CID 124627112) is [(3S,4S)-3-imidazol-1-yl-4-methylpiperidin-1-yl]-(5-phenyl-2H-triazol-4-yl)methanone.
What is the SMILES notation for [(3S,4S)-3-imidazol-1-yl-4-methylpiperidin-1-yl]-(5-phenyl-2H-triazol-4-yl)methanone?
The canonical SMILES for [(3S,4S)-3-imidazol-1-yl-4-methylpiperidin-1-yl]-(5-phenyl-2H-triazol-4-yl)methanone is C[C@H]1CCN(C(=O)c2n[nH]nc2-c2ccccc2)C[C@H]1n1ccnc1.
What is the InChIKey of [(3S,4S)-3-imidazol-1-yl-4-methylpiperidin-1-yl]-(5-phenyl-2H-triazol-4-yl)methanone?
The InChIKey is WZHWBANBXYIEBW-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H20N6O/c1-13-7-9-23(11-15(13)24-10-8-19-12-24)18(25)17-16(20-22-21-17)14-5-3-2-4-6-14/h2-6,8,10,12-13,15H,7,9,11H2,1H3,(H,20,21,22)/t13-,15+/m0/s1.
What are the key properties of [(3S,4S)-3-imidazol-1-yl-4-methylpiperidin-1-yl]-(5-phenyl-2H-triazol-4-yl)methanone?
[(3S,4S)-3-imidazol-1-yl-4-methylpiperidin-1-yl]-(5-phenyl-2H-triazol-4-yl)methanone has a molecular weight of 336.40 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-imidazol-1-yl-4-methylpiperidin-1-yl]-(5-phenyl-2H-triazol-4-yl)methanone is sourced from PubChem (CID 124627112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).