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

C10H17N5O — CID 63887095

IUPAC4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]azepan-2-one
SMILESCn1cnnc1CNC1CCCNC(=O)C1
InChIInChI=1S/C10H17N5O/c1-15-7-13-14-9(15)6-12-8-3-2-4-11-10(16)5-8/h7-8,12H,2-6H2,1H3,(H,11,16)
InChIKeyLSYHRIVNOVDAMB-UHFFFAOYSA-N
MW223.28 g/mol
LogP-0.43
Rot. Bonds3

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

4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]azepan-2-one (PubChem CID 63887095) has the molecular formula C10H17N5O and a molecular weight of 223.28 g/mol. Its IUPAC name is 4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]azepan-2-one.

Molecular Properties

Compound Name4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]azepan-2-one
PubChem CID63887095
Molecular FormulaC10H17N5O
Molecular Weight223.28 g/mol
Exact Mass223.14
IUPAC Name4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]azepan-2-one
SMILESCn1cnnc1CNC1CCCNC(=O)C1
InChIInChI=1S/C10H17N5O/c1-15-7-13-14-9(15)6-12-8-3-2-4-11-10(16)5-8/h7-8,12H,2-6H2,1H3,(H,11,16)
InChIKeyLSYHRIVNOVDAMB-UHFFFAOYSA-N
XLogP-0.43
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 5-0.43
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
4-acetyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepane-1-carboxamide
CID 53505697
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
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
(2S)-N-cyclopentyl-2-[methyl-[(4-propyl-1,2,4-triazol-3-yl)methyl]amino]propanamide
CID 124756487

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]azepan-2-one?
The IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]azepan-2-one (CID 63887095) is 4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]azepan-2-one.
What is the SMILES notation for 4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]azepan-2-one?
The canonical SMILES for 4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]azepan-2-one is Cn1cnnc1CNC1CCCNC(=O)C1.
What is the InChIKey of 4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]azepan-2-one?
The InChIKey is LSYHRIVNOVDAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O/c1-15-7-13-14-9(15)6-12-8-3-2-4-11-10(16)5-8/h7-8,12H,2-6H2,1H3,(H,11,16).
What are the key properties of 4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]azepan-2-one?
4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]azepan-2-one has a molecular weight of 223.28 g/mol, XLogP of -0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]azepan-2-one is sourced from PubChem (CID 63887095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).