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

C18H27N7O2 — CID 50963552

IUPAC4-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
SMILESCCn1c(CC2CCN(C(=O)c3nnc4n3CCCCC4)CC2)n[nH]c1=O
InChIInChI=1S/C18H27N7O2/c1-2-24-15(20-22-18(24)27)12-13-7-10-23(11-8-13)17(26)16-21-19-14-6-4-3-5-9-25(14)16/h13H,2-12H2,1H3,(H,22,27)
InChIKeyQVDCSLLWLGZBBY-UHFFFAOYSA-N
MW373.46 g/mol
LogP1.00
Rot. Bonds4

About 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

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 (PubChem CID 50963552) has the molecular formula C18H27N7O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID50963552
Molecular FormulaC18H27N7O2
Molecular Weight373.46 g/mol
Exact Mass373.22
IUPAC Name4-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
SMILESCCn1c(CC2CCN(C(=O)c3nnc4n3CCCCC4)CC2)n[nH]c1=O
InChIInChI=1S/C18H27N7O2/c1-2-24-15(20-22-18(24)27)12-13-7-10-23(11-8-13)17(26)16-21-19-14-6-4-3-5-9-25(14)16/h13H,2-12H2,1H3,(H,22,27)
InChIKeyQVDCSLLWLGZBBY-UHFFFAOYSA-N
XLogP1.00
TPSA101.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone
CID 125175908
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
(1S,5R)-6-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70713843
4-ethyl-3-[[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 95147190
4-ethyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 56861483
7-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 77081164
4-ethyl-3-[[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 56864149
2-methyl-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-4H-1,2,4-triazol-3-one
CID 162626095
4-ethyl-3-[[1-(1-phenyltetrazol-5-yl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 56876864
[(3R)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone
CID 99971887

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c(CC2CCN(C(=O)c3nnc4n3CCCCC4)CC2)n[nH]c1=O.
What is the InChIKey of 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?
The InChIKey is QVDCSLLWLGZBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O2/c1-2-24-15(20-22-18(24)27)12-13-7-10-23(11-8-13)17(26)16-21-19-14-6-4-3-5-9-25(14)16/h13H,2-12H2,1H3,(H,22,27).
What are the key properties of 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?
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 has a molecular weight of 373.46 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 50963552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).