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

C19H28N4O3S — CID 50956460

IUPAC4-ethyl-2-methyl-5-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-one
SMILESCCn1c(CC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)nn(C)c1=O
InChIInChI=1S/C19H28N4O3S/c1-4-23-18(20-21(2)19(23)24)13-15-9-11-22(12-10-15)14-16-5-7-17(8-6-16)27(3,25)26/h5-8,15H,4,9-14H2,1-3H3
InChIKeyGJFKXBYBXJTRFD-UHFFFAOYSA-N
MW392.53 g/mol
LogP1.46
Rot. Bonds6

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

4-ethyl-2-methyl-5-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 50956460) has the molecular formula C19H28N4O3S and a molecular weight of 392.53 g/mol. Its IUPAC name is 4-ethyl-2-methyl-5-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-methyl-5-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-one
PubChem CID50956460
Molecular FormulaC19H28N4O3S
Molecular Weight392.53 g/mol
Exact Mass392.19
IUPAC Name4-ethyl-2-methyl-5-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-one
SMILESCCn1c(CC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)nn(C)c1=O
InChIInChI=1S/C19H28N4O3S/c1-4-23-18(20-21(2)19(23)24)13-15-9-11-22(12-10-15)14-16-5-7-17(8-6-16)27(3,25)26/h5-8,15H,4,9-14H2,1-3H3
InChIKeyGJFKXBYBXJTRFD-UHFFFAOYSA-N
XLogP1.46
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methyl-5-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-methyl-5-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-one (CID 50956460) is 4-ethyl-2-methyl-5-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-methyl-5-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-methyl-5-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-one is CCn1c(CC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)nn(C)c1=O.
What is the InChIKey of 4-ethyl-2-methyl-5-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-one?
The InChIKey is GJFKXBYBXJTRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3S/c1-4-23-18(20-21(2)19(23)24)13-15-9-11-22(12-10-15)14-16-5-7-17(8-6-16)27(3,25)26/h5-8,15H,4,9-14H2,1-3H3.
What are the key properties of 4-ethyl-2-methyl-5-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-one?
4-ethyl-2-methyl-5-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-one has a molecular weight of 392.53 g/mol, XLogP of 1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methyl-5-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 50956460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).