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

C14H22N6 — CID 43746963

IUPACN-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
SMILESCc1[nH]ncc1CNC(C)c1nnc2n1CCCCC2
InChIInChI=1S/C14H22N6/c1-10-12(9-16-17-10)8-15-11(2)14-19-18-13-6-4-3-5-7-20(13)14/h9,11,15H,3-8H2,1-2H3,(H,16,17)
InChIKeyYFDBRFPUGKJQJK-UHFFFAOYSA-N
MW274.37 g/mol
LogP1.89
Rot. Bonds4

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

N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine (PubChem CID 43746963) has the molecular formula C14H22N6 and a molecular weight of 274.37 g/mol. Its IUPAC name is N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
PubChem CID43746963
Molecular FormulaC14H22N6
Molecular Weight274.37 g/mol
Exact Mass274.19
IUPAC NameN-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
SMILESCc1[nH]ncc1CNC(C)c1nnc2n1CCCCC2
InChIInChI=1S/C14H22N6/c1-10-12(9-16-17-10)8-15-11(2)14-19-18-13-6-4-3-5-7-20(13)14/h9,11,15H,3-8H2,1-2H3,(H,16,17)
InChIKeyYFDBRFPUGKJQJK-UHFFFAOYSA-N
XLogP1.89
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(5-methyl-1H-pyrazol-4-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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Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1H-pyrazol-4-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-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine (CID 43746963) is N-[(5-methyl-1H-pyrazol-4-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-[(5-methyl-1H-pyrazol-4-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-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine is Cc1[nH]ncc1CNC(C)c1nnc2n1CCCCC2.
What is the InChIKey of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine?
The InChIKey is YFDBRFPUGKJQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6/c1-10-12(9-16-17-10)8-15-11(2)14-19-18-13-6-4-3-5-7-20(13)14/h9,11,15H,3-8H2,1-2H3,(H,16,17).
What are the key properties of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine?
N-[(5-methyl-1H-pyrazol-4-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 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1H-pyrazol-4-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 43746963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).