N-[(1-methylimidazol-2-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine

C14H22N6 — CID 62351706

IUPACN-[(1-methylimidazol-2-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
SMILESCC(NCc1nccn1C)c1nnc2n1CCCCC2
InChIInChI=1S/C14H22N6/c1-11(16-10-13-15-7-9-19(13)2)14-18-17-12-6-4-3-5-8-20(12)14/h7,9,11,16H,3-6,8,10H2,1-2H3
InChIKeyRUXXSIROXPJUPM-UHFFFAOYSA-N
MW274.37 g/mol
LogP1.59
Rot. Bonds4

About N-[(1-methylimidazol-2-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine

N-[(1-methylimidazol-2-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine (PubChem CID 62351706) has the molecular formula C14H22N6 and a molecular weight of 274.37 g/mol. Its IUPAC name is N-[(1-methylimidazol-2-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(1-methylimidazol-2-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
PubChem CID62351706
Molecular FormulaC14H22N6
Molecular Weight274.37 g/mol
Exact Mass274.19
IUPAC NameN-[(1-methylimidazol-2-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
SMILESCC(NCc1nccn1C)c1nnc2n1CCCCC2
InChIInChI=1S/C14H22N6/c1-11(16-10-13-15-7-9-19(13)2)14-18-17-12-6-4-3-5-8-20(12)14/h7,9,11,16H,3-6,8,10H2,1-2H3
InChIKeyRUXXSIROXPJUPM-UHFFFAOYSA-N
XLogP1.59
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1-methylimidazol-2-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine with MolForge

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Related Compounds

1-(2-Imidazol-1-ylethyl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 53521957
N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-(1H-imidazol-1-yl)propan-2-amine
CID 56713810
N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1-methyl-1H-imidazole-2-carboxamide
CID 91922592
3-[[(3S)-3-(1-methylimidazol-2-yl)pyrrolidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 164634893
1-butyl-5-[(2S)-2-(2-methylimidazol-1-yl)propyl]-1,2,4-triazole
CID 164639919
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 62117908
1-[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]-N-methyl-N-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine
CID 154783588
3-(1H-imidazol-2-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 167801873
1-[5-(3-ethyl-5-propan-2-yl-1,2,4-triazol-1-yl)hexan-2-yl]-N-methyl-2-propan-2-ylimidazol-4-amine
CID 126712837
1-(5-Imidazol-1-ylhexan-2-yl)-1,2,4-triazole
CID 139335664
9-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 178714760
1-(1-imidazol-1-ylpropan-2-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 51083699

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylimidazol-2-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine?
The IUPAC name of N-[(1-methylimidazol-2-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine (CID 62351706) is N-[(1-methylimidazol-2-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine.
What is the SMILES notation for N-[(1-methylimidazol-2-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine?
The canonical SMILES for N-[(1-methylimidazol-2-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine is CC(NCc1nccn1C)c1nnc2n1CCCCC2.
What is the InChIKey of N-[(1-methylimidazol-2-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine?
The InChIKey is RUXXSIROXPJUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6/c1-11(16-10-13-15-7-9-19(13)2)14-18-17-12-6-4-3-5-8-20(12)14/h7,9,11,16H,3-6,8,10H2,1-2H3.
What are the key properties of N-[(1-methylimidazol-2-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine?
N-[(1-methylimidazol-2-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine has a molecular weight of 274.37 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylimidazol-2-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine is sourced from PubChem (CID 62351706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).