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

C16H18ClF3N4O3S — CID 122161766

IUPAC2-[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)c1=O
InChIInChI=1S/C16H18ClF3N4O3S/c1-22-14(16(18,19)20)21-24(15(22)25)13-5-7-23(8-6-13)28(26,27)10-11-3-2-4-12(17)9-11/h2-4,9,13H,5-8,10H2,1H3
InChIKeyUIDIGJLESAWNMM-UHFFFAOYSA-N
MW438.86 g/mol
LogP2.42
Rot. Bonds4

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

2-[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 122161766) has the molecular formula C16H18ClF3N4O3S and a molecular weight of 438.86 g/mol. Its IUPAC name is 2-[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID122161766
Molecular FormulaC16H18ClF3N4O3S
Molecular Weight438.86 g/mol
Exact Mass438.07
IUPAC Name2-[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)c1=O
InChIInChI=1S/C16H18ClF3N4O3S/c1-22-14(16(18,19)20)21-24(15(22)25)13-5-7-23(8-6-13)28(26,27)10-11-3-2-4-12(17)9-11/h2-4,9,13H,5-8,10H2,1H3
InChIKeyUIDIGJLESAWNMM-UHFFFAOYSA-N
XLogP2.42
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.86
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 122161766) is 2-[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cn1c(C(F)(F)F)nn(C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)c1=O.
What is the InChIKey of 2-[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is UIDIGJLESAWNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N4O3S/c1-22-14(16(18,19)20)21-24(15(22)25)13-5-7-23(8-6-13)28(26,27)10-11-3-2-4-12(17)9-11/h2-4,9,13H,5-8,10H2,1H3.
What are the key properties of 2-[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
2-[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 438.86 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 122161766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).