(4-chlorophenyl)-[1-(1-phenyltriazole-4-carbonyl)piperidin-4-yl]methanone

C21H19ClN4O2 — CID 87043000

IUPAC(4-chlorophenyl)-[1-(1-phenyltriazole-4-carbonyl)piperidin-4-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2cn(-c3ccccc3)nn2)CC1
InChIInChI=1S/C21H19ClN4O2/c22-17-8-6-15(7-9-17)20(27)16-10-12-25(13-11-16)21(28)19-14-26(24-23-19)18-4-2-1-3-5-18/h1-9,14,16H,10-13H2
InChIKeyRGQSSNOFBOWYDD-UHFFFAOYSA-N
MW394.86 g/mol
LogP3.66
Rot. Bonds4

About (4-chlorophenyl)-[1-(1-phenyltriazole-4-carbonyl)piperidin-4-yl]methanone

(4-chlorophenyl)-[1-(1-phenyltriazole-4-carbonyl)piperidin-4-yl]methanone (PubChem CID 87043000) has the molecular formula C21H19ClN4O2 and a molecular weight of 394.86 g/mol. Its IUPAC name is (4-chlorophenyl)-[1-(1-phenyltriazole-4-carbonyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[1-(1-phenyltriazole-4-carbonyl)piperidin-4-yl]methanone
PubChem CID87043000
Molecular FormulaC21H19ClN4O2
Molecular Weight394.86 g/mol
Exact Mass394.12
IUPAC Name(4-chlorophenyl)-[1-(1-phenyltriazole-4-carbonyl)piperidin-4-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2cn(-c3ccccc3)nn2)CC1
InChIInChI=1S/C21H19ClN4O2/c22-17-8-6-15(7-9-17)20(27)16-10-12-25(13-11-16)21(28)19-14-26(24-23-19)18-4-2-1-3-5-18/h1-9,14,16H,10-13H2
InChIKeyRGQSSNOFBOWYDD-UHFFFAOYSA-N
XLogP3.66
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[1-(1-phenyltriazole-4-carbonyl)piperidin-4-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[1-(1-phenyltriazole-4-carbonyl)piperidin-4-yl]methanone (CID 87043000) is (4-chlorophenyl)-[1-(1-phenyltriazole-4-carbonyl)piperidin-4-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[1-(1-phenyltriazole-4-carbonyl)piperidin-4-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[1-(1-phenyltriazole-4-carbonyl)piperidin-4-yl]methanone is O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2cn(-c3ccccc3)nn2)CC1.
What is the InChIKey of (4-chlorophenyl)-[1-(1-phenyltriazole-4-carbonyl)piperidin-4-yl]methanone?
The InChIKey is RGQSSNOFBOWYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2/c22-17-8-6-15(7-9-17)20(27)16-10-12-25(13-11-16)21(28)19-14-26(24-23-19)18-4-2-1-3-5-18/h1-9,14,16H,10-13H2.
What are the key properties of (4-chlorophenyl)-[1-(1-phenyltriazole-4-carbonyl)piperidin-4-yl]methanone?
(4-chlorophenyl)-[1-(1-phenyltriazole-4-carbonyl)piperidin-4-yl]methanone has a molecular weight of 394.86 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[1-(1-phenyltriazole-4-carbonyl)piperidin-4-yl]methanone is sourced from PubChem (CID 87043000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).