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

C11H19N5O — CID 63888879

IUPAC4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one
SMILESCn1cnnc1CCNC1CCCNC(=O)C1
InChIInChI=1S/C11H19N5O/c1-16-8-14-15-10(16)4-6-12-9-3-2-5-13-11(17)7-9/h8-9,12H,2-7H2,1H3,(H,13,17)
InChIKeyBTQQHLNTBAYGBM-UHFFFAOYSA-N
MW237.31 g/mol
LogP-0.38
Rot. Bonds4

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

4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one (PubChem CID 63888879) has the molecular formula C11H19N5O and a molecular weight of 237.31 g/mol. Its IUPAC name is 4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one.

Molecular Properties

Compound Name4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one
PubChem CID63888879
Molecular FormulaC11H19N5O
Molecular Weight237.31 g/mol
Exact Mass237.16
IUPAC Name4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one
SMILESCn1cnnc1CCNC1CCCNC(=O)C1
InChIInChI=1S/C11H19N5O/c1-16-8-14-15-10(16)4-6-12-9-3-2-5-13-11(17)7-9/h8-9,12H,2-7H2,1H3,(H,13,17)
InChIKeyBTQQHLNTBAYGBM-UHFFFAOYSA-N
XLogP-0.38
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 5-0.38
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-[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
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
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
4,4,4-trifluoro-N-[2-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]butanamide
CID 118778679
4-azepan-1-yl-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-4-oxobutanamide
CID 129610271
2-[5-[2-(2-Oxoazepan-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide
CID 131900976
4,4,4-trifluoro-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)butanamide
CID 178275287
4-acetyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,4-diazepane-1-carboxamide
CID 53514999

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one?
The IUPAC name of 4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one (CID 63888879) is 4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one.
What is the SMILES notation for 4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one?
The canonical SMILES for 4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one is Cn1cnnc1CCNC1CCCNC(=O)C1.
What is the InChIKey of 4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one?
The InChIKey is BTQQHLNTBAYGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O/c1-16-8-14-15-10(16)4-6-12-9-3-2-5-13-11(17)7-9/h8-9,12H,2-7H2,1H3,(H,13,17).
What are the key properties of 4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one?
4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one has a molecular weight of 237.31 g/mol, XLogP of -0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one is sourced from PubChem (CID 63888879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).