2-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one

C16H18ClF3N4O — CID 122268852

IUPAC2-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(Cc3ccccc3Cl)CC2)c1=O
InChIInChI=1S/C16H18ClF3N4O/c1-22-14(16(18,19)20)21-24(15(22)25)12-6-8-23(9-7-12)10-11-4-2-3-5-13(11)17/h2-5,12H,6-10H2,1H3
InChIKeyHCCMQLVRJNDGAO-UHFFFAOYSA-N
MW374.79 g/mol
LogP3.09
Rot. Bonds3

About 2-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one

2-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 122268852) has the molecular formula C16H18ClF3N4O and a molecular weight of 374.79 g/mol. Its IUPAC name is 2-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID122268852
Molecular FormulaC16H18ClF3N4O
Molecular Weight374.79 g/mol
Exact Mass374.11
IUPAC Name2-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(Cc3ccccc3Cl)CC2)c1=O
InChIInChI=1S/C16H18ClF3N4O/c1-22-14(16(18,19)20)21-24(15(22)25)12-6-8-23(9-7-12)10-11-4-2-3-5-13(11)17/h2-5,12H,6-10H2,1H3
InChIKeyHCCMQLVRJNDGAO-UHFFFAOYSA-N
XLogP3.09
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.79
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 122268852) is 2-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cn1c(C(F)(F)F)nn(C2CCN(Cc3ccccc3Cl)CC2)c1=O.
What is the InChIKey of 2-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is HCCMQLVRJNDGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N4O/c1-22-14(16(18,19)20)21-24(15(22)25)12-6-8-23(9-7-12)10-11-4-2-3-5-13(11)17/h2-5,12H,6-10H2,1H3.
What are the key properties of 2-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
2-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 374.79 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 122268852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).