2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(2R)-2-(2-methylpropyl)azepan-1-yl]ethanone

C18H33N5O — CID 95932659

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(2R)-2-(2-methylpropyl)azepan-1-yl]ethanone
SMILESCc1nnc(CN(C)CC(=O)N2CCCCC[C@@H]2CC(C)C)n1C
InChIInChI=1S/C18H33N5O/c1-14(2)11-16-9-7-6-8-10-23(16)18(24)13-21(4)12-17-20-19-15(3)22(17)5/h14,16H,6-13H2,1-5H3/t16-/m1/s1
InChIKeyLWLQTDLGNYZIAA-MRXNPFEDSA-N
MW335.50 g/mol
LogP2.37
Rot. Bonds6

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(2R)-2-(2-methylpropyl)azepan-1-yl]ethanone

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(2R)-2-(2-methylpropyl)azepan-1-yl]ethanone (PubChem CID 95932659) has the molecular formula C18H33N5O and a molecular weight of 335.50 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(2R)-2-(2-methylpropyl)azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(2R)-2-(2-methylpropyl)azepan-1-yl]ethanone
PubChem CID95932659
Molecular FormulaC18H33N5O
Molecular Weight335.50 g/mol
Exact Mass335.27
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(2R)-2-(2-methylpropyl)azepan-1-yl]ethanone
SMILESCc1nnc(CN(C)CC(=O)N2CCCCC[C@@H]2CC(C)C)n1C
InChIInChI=1S/C18H33N5O/c1-14(2)11-16-9-7-6-8-10-23(16)18(24)13-21(4)12-17-20-19-15(3)22(17)5/h14,16H,6-13H2,1-5H3/t16-/m1/s1
InChIKeyLWLQTDLGNYZIAA-MRXNPFEDSA-N
XLogP2.37
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(2R)-2-(2-methylpropyl)azepan-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-Cyclopentyl-1,4-diazepan-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]ethanone
CID 71984099
2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-(4-methylazepan-1-yl)ethanone
CID 72127794
1-[3-[1-(Cyclohexylmethyl)piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 110263077
1-({3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}acetyl)azepane
CID 119071991
N-Ethyl-N,3-bis(propan-2-YL)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepine-5-carboxamide
CID 124038825
5-(dimethylamino)-4-methyl-N-(6-methylheptan-2-yl)-1,2,4-triazole-3-carboxamide
CID 66829854
1-[2-(Azepan-1-ylmethyl)piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone
CID 46957667
N-(2-azepan-1-ylethyl)-3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-N-isopropyl-2-methylpropanamide
CID 46998110
(2R)-N-[2-(azepan-1-yl)ethyl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-propan-2-ylpropanamide
CID 52399163
(2S)-N-[2-(azepan-1-yl)ethyl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-propan-2-ylpropanamide
CID 52399165
N,N-dipropyl-2-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]acetamide
CID 52600772
N,N-dipropyl-2-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]acetamide
CID 52600774

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(2R)-2-(2-methylpropyl)azepan-1-yl]ethanone?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(2R)-2-(2-methylpropyl)azepan-1-yl]ethanone (CID 95932659) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(2R)-2-(2-methylpropyl)azepan-1-yl]ethanone.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(2R)-2-(2-methylpropyl)azepan-1-yl]ethanone?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(2R)-2-(2-methylpropyl)azepan-1-yl]ethanone is Cc1nnc(CN(C)CC(=O)N2CCCCC[C@@H]2CC(C)C)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(2R)-2-(2-methylpropyl)azepan-1-yl]ethanone?
The InChIKey is LWLQTDLGNYZIAA-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H33N5O/c1-14(2)11-16-9-7-6-8-10-23(16)18(24)13-21(4)12-17-20-19-15(3)22(17)5/h14,16H,6-13H2,1-5H3/t16-/m1/s1.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(2R)-2-(2-methylpropyl)azepan-1-yl]ethanone?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(2R)-2-(2-methylpropyl)azepan-1-yl]ethanone has a molecular weight of 335.50 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(2R)-2-(2-methylpropyl)azepan-1-yl]ethanone is sourced from PubChem (CID 95932659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).