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

C18H23FN4O3S — CID 73167705

IUPAC4-cyclopropyl-5-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(S(=O)(=O)Cc3cccc(F)c3)CC2)n(C2CC2)c1=O
InChIInChI=1S/C18H23FN4O3S/c1-21-18(24)23(16-5-6-16)17(20-21)14-7-9-22(10-8-14)27(25,26)12-13-3-2-4-15(19)11-13/h2-4,11,14,16H,5-10,12H2,1H3
InChIKeyAFCORZDHBDJEJZ-UHFFFAOYSA-N
MW394.47 g/mol
LogP1.77
Rot. Bonds5

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

4-cyclopropyl-5-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one (PubChem CID 73167705) has the molecular formula C18H23FN4O3S and a molecular weight of 394.47 g/mol. Its IUPAC name is 4-cyclopropyl-5-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopropyl-5-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
PubChem CID73167705
Molecular FormulaC18H23FN4O3S
Molecular Weight394.47 g/mol
Exact Mass394.15
IUPAC Name4-cyclopropyl-5-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(S(=O)(=O)Cc3cccc(F)c3)CC2)n(C2CC2)c1=O
InChIInChI=1S/C18H23FN4O3S/c1-21-18(24)23(16-5-6-16)17(20-21)14-7-9-22(10-8-14)27(25,26)12-13-3-2-4-15(19)11-13/h2-4,11,14,16H,5-10,12H2,1H3
InChIKeyAFCORZDHBDJEJZ-UHFFFAOYSA-N
XLogP1.77
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopropyl-5-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one (CID 73167705) is 4-cyclopropyl-5-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopropyl-5-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopropyl-5-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one is Cn1nc(C2CCN(S(=O)(=O)Cc3cccc(F)c3)CC2)n(C2CC2)c1=O.
What is the InChIKey of 4-cyclopropyl-5-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
The InChIKey is AFCORZDHBDJEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O3S/c1-21-18(24)23(16-5-6-16)17(20-21)14-7-9-22(10-8-14)27(25,26)12-13-3-2-4-15(19)11-13/h2-4,11,14,16H,5-10,12H2,1H3.
What are the key properties of 4-cyclopropyl-5-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
4-cyclopropyl-5-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one has a molecular weight of 394.47 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 73167705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).