4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one

C11H19N5O — CID 63887096

IUPAC4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one
SMILESCC(NC1CCCNC(=O)C1)c1nncn1C
InChIInChI=1S/C11H19N5O/c1-8(11-15-13-7-16(11)2)14-9-4-3-5-12-10(17)6-9/h7-9,14H,3-6H2,1-2H3,(H,12,17)
InChIKeyFDOKGFXMLLYVDB-UHFFFAOYSA-N
MW237.31 g/mol
LogP0.13
Rot. Bonds3

About 4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one

4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one (PubChem CID 63887096) has the molecular formula C11H19N5O and a molecular weight of 237.31 g/mol. Its IUPAC name is 4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one.

Molecular Properties

Compound Name4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one
PubChem CID63887096
Molecular FormulaC11H19N5O
Molecular Weight237.31 g/mol
Exact Mass237.16
IUPAC Name4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one
SMILESCC(NC1CCCNC(=O)C1)c1nncn1C
InChIInChI=1S/C11H19N5O/c1-8(11-15-13-7-16(11)2)14-9-4-3-5-12-10(17)6-9/h7-9,14H,3-6H2,1-2H3,(H,12,17)
InChIKeyFDOKGFXMLLYVDB-UHFFFAOYSA-N
XLogP0.13
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]cyclopentanecarboxamide
CID 45199342
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide
CID 47253016
N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 53504233
N-[3-(2-oxoazepan-1-yl)propyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 53504334
1-[1-(4-Methyl-1,2,4-triazol-3-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 53517601
1-[1-(4-Methyl-1,2,4-triazol-3-yl)ethyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea
CID 71892934
1-[1-(4-Methyl-1,2,4-triazol-3-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea
CID 71894045
1-[3-(Azepan-1-yl)propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 71894068
4-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pentanamide
CID 71897664
N-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)ethyl]-5,5-dimethylhexanamide
CID 72008992
1-[2-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)ethyl]azepan-2-one
CID 72837808
N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1-methyl-2-azepanecarboxamide
CID 72899620

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one?
The IUPAC name of 4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one (CID 63887096) is 4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one.
What is the SMILES notation for 4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one?
The canonical SMILES for 4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one is CC(NC1CCCNC(=O)C1)c1nncn1C.
What is the InChIKey of 4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one?
The InChIKey is FDOKGFXMLLYVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O/c1-8(11-15-13-7-16(11)2)14-9-4-3-5-12-10(17)6-9/h7-9,14H,3-6H2,1-2H3,(H,12,17).
What are the key properties of 4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one?
4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one has a molecular weight of 237.31 g/mol, XLogP of 0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one is sourced from PubChem (CID 63887096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).