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

C19H31N5O3 — CID 56717886

IUPAC1-[3-[3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl]azepan-2-one
SMILESCCn1c(C2CCCN(C(=O)CCN3CCCCCC3=O)C2)nn(C)c1=O
InChIInChI=1S/C19H31N5O3/c1-3-24-18(20-21(2)19(24)27)15-8-7-12-23(14-15)17(26)10-13-22-11-6-4-5-9-16(22)25/h15H,3-14H2,1-2H3
InChIKeyAZXSQPQIXROOIU-UHFFFAOYSA-N
MW377.49 g/mol
LogP1.10
Rot. Bonds5

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

1-[3-[3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl]azepan-2-one (PubChem CID 56717886) has the molecular formula C19H31N5O3 and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-[3-[3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl]azepan-2-one.

Molecular Properties

Compound Name1-[3-[3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl]azepan-2-one
PubChem CID56717886
Molecular FormulaC19H31N5O3
Molecular Weight377.49 g/mol
Exact Mass377.24
IUPAC Name1-[3-[3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl]azepan-2-one
SMILESCCn1c(C2CCCN(C(=O)CCN3CCCCCC3=O)C2)nn(C)c1=O
InChIInChI=1S/C19H31N5O3/c1-3-24-18(20-21(2)19(24)27)15-8-7-12-23(14-15)17(26)10-13-22-11-6-4-5-9-16(22)25/h15H,3-14H2,1-2H3
InChIKeyAZXSQPQIXROOIU-UHFFFAOYSA-N
XLogP1.10
TPSA80.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1-isobutyrylpiperidin-3-yl)-4-isopropyl-1-methyl-1H-1,2,4-triazol-5(4H)-one
CID 90541132
1-acetyl-N-methyl-N-(2-methyl-3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-4-piperidinecarboxamide
CID 91922703
5-(1-Acetylpiperidin-3-yl)-4-ethyl-2-methyl-1,2,4-triazol-3-one
CID 110196074
4-Ethyl-2-methyl-5-[1-(2-methylpropanoyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 110196077
1-(2-{4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)azepan-2-one
CID 56721425
N-(4-azepan-1-ylbutyl)-2-methyl-3-oxo-2,3,5,6,7,8-hexahydro[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 91769591
2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 38392490
4-ethyl-5-(1-hexanoylpiperidin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56750848
3-(1-butyrylpiperidin-3-yl)-4-isopropyl-1-methyl-1H-1,2,4-triazol-5(4H)-one
CID 90541130
4-isopropyl-1-methyl-3-(1-propionylpiperidin-3-yl)-1H-1,2,4-triazol-5(4H)-one
CID 90541131
4-isopropyl-1-methyl-3-(1-pentanoylpiperidin-3-yl)-1H-1,2,4-triazol-5(4H)-one
CID 90541133
4-isopropyl-1-methyl-3-(1-pivaloylpiperidin-3-yl)-1H-1,2,4-triazol-5(4H)-one
CID 90541134

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl]azepan-2-one?
The IUPAC name of 1-[3-[3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl]azepan-2-one (CID 56717886) is 1-[3-[3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl]azepan-2-one.
What is the SMILES notation for 1-[3-[3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl]azepan-2-one?
The canonical SMILES for 1-[3-[3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl]azepan-2-one is CCn1c(C2CCCN(C(=O)CCN3CCCCCC3=O)C2)nn(C)c1=O.
What is the InChIKey of 1-[3-[3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl]azepan-2-one?
The InChIKey is AZXSQPQIXROOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O3/c1-3-24-18(20-21(2)19(24)27)15-8-7-12-23(14-15)17(26)10-13-22-11-6-4-5-9-16(22)25/h15H,3-14H2,1-2H3.
What are the key properties of 1-[3-[3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl]azepan-2-one?
1-[3-[3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl]azepan-2-one has a molecular weight of 377.49 g/mol, XLogP of 1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl]azepan-2-one is sourced from PubChem (CID 56717886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).