3-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one

C21H20ClFN4O2 — CID 91890698

IUPAC3-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
SMILESCc1ccc(-n2c(C3CCN(C(=O)c4ccc(F)c(Cl)c4)CC3)n[nH]c2=O)cc1
InChIInChI=1S/C21H20ClFN4O2/c1-13-2-5-16(6-3-13)27-19(24-25-21(27)29)14-8-10-26(11-9-14)20(28)15-4-7-18(23)17(22)12-15/h2-7,12,14H,8-11H2,1H3,(H,25,29)
InChIKeyZJCXXNHKSGOOGA-UHFFFAOYSA-N
MW414.87 g/mol
LogP3.68
Rot. Bonds3

About 3-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one

3-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 91890698) has the molecular formula C21H20ClFN4O2 and a molecular weight of 414.87 g/mol. Its IUPAC name is 3-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
PubChem CID91890698
Molecular FormulaC21H20ClFN4O2
Molecular Weight414.87 g/mol
Exact Mass414.13
IUPAC Name3-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
SMILESCc1ccc(-n2c(C3CCN(C(=O)c4ccc(F)c(Cl)c4)CC3)n[nH]c2=O)cc1
InChIInChI=1S/C21H20ClFN4O2/c1-13-2-5-16(6-3-13)27-19(24-25-21(27)29)14-8-10-26(11-9-14)20(28)15-4-7-18(23)17(22)12-15/h2-7,12,14H,8-11H2,1H3,(H,25,29)
InChIKeyZJCXXNHKSGOOGA-UHFFFAOYSA-N
XLogP3.68
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one (CID 91890698) is 3-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one is Cc1ccc(-n2c(C3CCN(C(=O)c4ccc(F)c(Cl)c4)CC3)n[nH]c2=O)cc1.
What is the InChIKey of 3-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is ZJCXXNHKSGOOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O2/c1-13-2-5-16(6-3-13)27-19(24-25-21(27)29)14-8-10-26(11-9-14)20(28)15-4-7-18(23)17(22)12-15/h2-7,12,14H,8-11H2,1H3,(H,25,29).
What are the key properties of 3-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
3-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 414.87 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91890698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).