(1-benzyl-5-chlorotriazol-4-yl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone

C17H21ClN4O — CID 97458753

IUPAC(1-benzyl-5-chlorotriazol-4-yl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
SMILESC[C@H]1C[C@H](C)CN(C(=O)c2nnn(Cc3ccccc3)c2Cl)C1
InChIInChI=1S/C17H21ClN4O/c1-12-8-13(2)10-21(9-12)17(23)15-16(18)22(20-19-15)11-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3/t12-,13-/m0/s1
InChIKeyCFFCMOHRCVRZCC-STQMWFEESA-N
MW332.83 g/mol
LogP3.10
Rot. Bonds3

About (1-benzyl-5-chlorotriazol-4-yl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone

(1-benzyl-5-chlorotriazol-4-yl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone (PubChem CID 97458753) has the molecular formula C17H21ClN4O and a molecular weight of 332.83 g/mol. Its IUPAC name is (1-benzyl-5-chlorotriazol-4-yl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(1-benzyl-5-chlorotriazol-4-yl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
PubChem CID97458753
Molecular FormulaC17H21ClN4O
Molecular Weight332.83 g/mol
Exact Mass332.14
IUPAC Name(1-benzyl-5-chlorotriazol-4-yl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
SMILESC[C@H]1C[C@H](C)CN(C(=O)c2nnn(Cc3ccccc3)c2Cl)C1
InChIInChI=1S/C17H21ClN4O/c1-12-8-13(2)10-21(9-12)17(23)15-16(18)22(20-19-15)11-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3/t12-,13-/m0/s1
InChIKeyCFFCMOHRCVRZCC-STQMWFEESA-N
XLogP3.10
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-benzyl-5-chlorotriazol-4-yl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone?
The IUPAC name of (1-benzyl-5-chlorotriazol-4-yl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone (CID 97458753) is (1-benzyl-5-chlorotriazol-4-yl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone.
What is the SMILES notation for (1-benzyl-5-chlorotriazol-4-yl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone?
The canonical SMILES for (1-benzyl-5-chlorotriazol-4-yl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone is C[C@H]1C[C@H](C)CN(C(=O)c2nnn(Cc3ccccc3)c2Cl)C1.
What is the InChIKey of (1-benzyl-5-chlorotriazol-4-yl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone?
The InChIKey is CFFCMOHRCVRZCC-STQMWFEESA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-12-8-13(2)10-21(9-12)17(23)15-16(18)22(20-19-15)11-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of (1-benzyl-5-chlorotriazol-4-yl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone?
(1-benzyl-5-chlorotriazol-4-yl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone has a molecular weight of 332.83 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-5-chlorotriazol-4-yl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 97458753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).