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

C19H26N4O2S — CID 56718503

IUPAC4-ethyl-2-methyl-5-[1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)CSc3ccccc3C)CC2)nn(C)c1=O
InChIInChI=1S/C19H26N4O2S/c1-4-23-18(20-21(3)19(23)25)15-9-11-22(12-10-15)17(24)13-26-16-8-6-5-7-14(16)2/h5-8,15H,4,9-13H2,1-3H3
InChIKeyRXHCEPDMUWOVPA-UHFFFAOYSA-N
MW374.51 g/mol
LogP2.41
Rot. Bonds5

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

4-ethyl-2-methyl-5-[1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-4-yl]-1,2,4-triazol-3-one (PubChem CID 56718503) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is 4-ethyl-2-methyl-5-[1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-4-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-methyl-5-[1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-4-yl]-1,2,4-triazol-3-one
PubChem CID56718503
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name4-ethyl-2-methyl-5-[1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)CSc3ccccc3C)CC2)nn(C)c1=O
InChIInChI=1S/C19H26N4O2S/c1-4-23-18(20-21(3)19(23)25)15-9-11-22(12-10-15)17(24)13-26-16-8-6-5-7-14(16)2/h5-8,15H,4,9-13H2,1-3H3
InChIKeyRXHCEPDMUWOVPA-UHFFFAOYSA-N
XLogP2.41
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-ethyl-3-(1-(2-((4-fluorophenyl)thio)acetyl)piperidin-4-yl)-1-(2-methoxyethyl)-1H-1,2,4-triazol-5(4H)-one
CID 72717143
5-butyl-2-[2-oxo-2-(4-thiomorpholinyl)ethyl]-4-(2-phenylethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 70781386
4-ethyl-2-methyl-5-({1-[4-(methylsulfonyl)benzyl]piperidin-4-yl}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50956460
3-(1-(2-(benzylthio)acetyl)piperidin-4-yl)-4-ethyl-1-(2-methoxyethyl)-1H-1,2,4-triazol-5(4H)-one
CID 71793155
4-ethyl-3-(1-(2-(4-(isopropylthio)phenyl)acetyl)piperidin-4-yl)-1-(2-methoxyethyl)-1H-1,2,4-triazol-5(4H)-one
CID 71793166
3-(1-(2-(benzylthio)acetyl)piperidin-4-yl)-4-cyclopropyl-1-methyl-1H-1,2,4-triazol-5(4H)-one
CID 76146449
4-cyclopropyl-3-(1-(2-(ethylthio)benzoyl)piperidin-4-yl)-1-methyl-1H-1,2,4-triazol-5(4H)-one
CID 76146453
4-cyclopropyl-3-(1-(2-((4-fluorophenyl)thio)acetyl)piperidin-4-yl)-1-methyl-1H-1,2,4-triazol-5(4H)-one
CID 73167680
3-(1-(2-((4-fluorophenyl)thio)acetyl)piperidin-3-yl)-4-isopropyl-1-methyl-1H-1,2,4-triazol-5(4H)-one
CID 90541283
4-cyclopentyl-3-(1-(2-((4-fluorophenyl)thio)acetyl)piperidin-4-yl)-1-methyl-1H-1,2,4-triazol-5(4H)-one
CID 121114978
1-benzyl-4-ethyl-3-(1-(2-((4-fluorophenyl)thio)acetyl)piperidin-4-yl)-1H-1,2,4-triazol-5(4H)-one
CID 121115546
1-(1-(2-(benzylthio)acetyl)piperidin-4-yl)-4-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5(4H)-one
CID 122161718

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methyl-5-[1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-methyl-5-[1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-4-yl]-1,2,4-triazol-3-one (CID 56718503) is 4-ethyl-2-methyl-5-[1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-4-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-methyl-5-[1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-methyl-5-[1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-4-yl]-1,2,4-triazol-3-one is CCn1c(C2CCN(C(=O)CSc3ccccc3C)CC2)nn(C)c1=O.
What is the InChIKey of 4-ethyl-2-methyl-5-[1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The InChIKey is RXHCEPDMUWOVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-4-23-18(20-21(3)19(23)25)15-9-11-22(12-10-15)17(24)13-26-16-8-6-5-7-14(16)2/h5-8,15H,4,9-13H2,1-3H3.
What are the key properties of 4-ethyl-2-methyl-5-[1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-4-yl]-1,2,4-triazol-3-one?
4-ethyl-2-methyl-5-[1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-4-yl]-1,2,4-triazol-3-one has a molecular weight of 374.51 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methyl-5-[1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-4-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 56718503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).