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

C18H30N4O2 — CID 56866238

IUPAC4-ethyl-3-[[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCCn1c(CC2CCN(C(=O)C3C(C)(C)C3(C)C)CC2)n[nH]c1=O
InChIInChI=1S/C18H30N4O2/c1-6-22-13(19-20-16(22)24)11-12-7-9-21(10-8-12)15(23)14-17(2,3)18(14,4)5/h12,14H,6-11H2,1-5H3,(H,20,24)
InChIKeyBLOLRVSCQJBGFE-UHFFFAOYSA-N
MW334.46 g/mol
LogP2.05
Rot. Bonds4

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

4-ethyl-3-[[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 56866238) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 4-ethyl-3-[[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID56866238
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name4-ethyl-3-[[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCCn1c(CC2CCN(C(=O)C3C(C)(C)C3(C)C)CC2)n[nH]c1=O
InChIInChI=1S/C18H30N4O2/c1-6-22-13(19-20-16(22)24)11-12-7-9-21(10-8-12)15(23)14-17(2,3)18(14,4)5/h12,14H,6-11H2,1-5H3,(H,20,24)
InChIKeyBLOLRVSCQJBGFE-UHFFFAOYSA-N
XLogP2.05
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-ethyl-3-[[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

5-{[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl}-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50979369
5-{1-[(1-aminocyclopropyl)carbonyl]-4-piperidinyl}-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one hydrochloride
CID 56750404
4-ethyl-5-(1-hexanoylpiperidin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56750848
1-[3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3,4,4-trimethylpentan-1-one
CID 60292993
3,4,4-trimethyl-1-[3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pentan-1-one
CID 60294443
4-cyclopropyl-1-methyl-3-(1-pentanoylpiperidin-4-yl)-1H-1,2,4-triazol-5(4H)-one
CID 90540618
4-cyclopropyl-3-(1-(3,3-dimethylbutanoyl)piperidin-4-yl)-1-methyl-1H-1,2,4-triazol-5(4H)-one
CID 90540621
4-ethyl-3-[(3S)-1-hexanoylpiperidin-3-yl]-1H-1,2,4-triazol-5-one
CID 95205068
4-ethyl-3-[(3R)-1-hexanoylpiperidin-3-yl]-1H-1,2,4-triazol-5-one
CID 95205070
[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 95907903
[(3R)-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 95908879
[(3S)-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 95908880

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one (CID 56866238) is 4-ethyl-3-[[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one is CCn1c(CC2CCN(C(=O)C3C(C)(C)C3(C)C)CC2)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-[[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is BLOLRVSCQJBGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-6-22-13(19-20-16(22)24)11-12-7-9-21(10-8-12)15(23)14-17(2,3)18(14,4)5/h12,14H,6-11H2,1-5H3,(H,20,24).
What are the key properties of 4-ethyl-3-[[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
4-ethyl-3-[[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 334.46 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 56866238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).