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

C15H23N7O2 — CID 95121451

IUPAC4-ethyl-3-[[1-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCCn1c(CC2CCN(C(=O)[C@H](C)n3cncn3)CC2)n[nH]c1=O
InChIInChI=1S/C15H23N7O2/c1-3-21-13(18-19-15(21)24)8-12-4-6-20(7-5-12)14(23)11(2)22-10-16-9-17-22/h9-12H,3-8H2,1-2H3,(H,19,24)/t11-/m0/s1
InChIKeyWHLRPAIBIVISII-NSHDSACASA-N
MW333.40 g/mol
LogP0.23
Rot. Bonds5

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

4-ethyl-3-[[1-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 95121451) has the molecular formula C15H23N7O2 and a molecular weight of 333.40 g/mol. Its IUPAC name is 4-ethyl-3-[[1-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[[1-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID95121451
Molecular FormulaC15H23N7O2
Molecular Weight333.40 g/mol
Exact Mass333.19
IUPAC Name4-ethyl-3-[[1-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCCn1c(CC2CCN(C(=O)[C@H](C)n3cncn3)CC2)n[nH]c1=O
InChIInChI=1S/C15H23N7O2/c1-3-21-13(18-19-15(21)24)8-12-4-6-20(7-5-12)14(23)11(2)22-10-16-9-17-22/h9-12H,3-8H2,1-2H3,(H,19,24)/t11-/m0/s1
InChIKeyWHLRPAIBIVISII-NSHDSACASA-N
XLogP0.23
TPSA101.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

3-[[1-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 95193107
1-[2-[4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 50963826
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 81482925
1-(3-aminopyrrolidin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 62067807
(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 94044390
(2S)-1-[(2R,6S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 95539303
1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 111109338
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 79410838
1-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-5-one
CID 62046983
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 66262154
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 79029995
4-ethyl-3-[[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 50963552

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[[1-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[[1-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one (CID 95121451) is 4-ethyl-3-[[1-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[[1-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[[1-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one is CCn1c(CC2CCN(C(=O)[C@H](C)n3cncn3)CC2)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-[[1-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is WHLRPAIBIVISII-NSHDSACASA-N. The full InChI is InChI=1S/C15H23N7O2/c1-3-21-13(18-19-15(21)24)8-12-4-6-20(7-5-12)14(23)11(2)22-10-16-9-17-22/h9-12H,3-8H2,1-2H3,(H,19,24)/t11-/m0/s1.
What are the key properties of 4-ethyl-3-[[1-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
4-ethyl-3-[[1-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 333.40 g/mol, XLogP of 0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[[1-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 95121451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).