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

C11H20N4 — CID 43152026

IUPACN-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-amine
SMILESCNCCCc1nnc2n1CCCCC2
InChIInChI=1S/C11H20N4/c1-12-8-5-7-11-14-13-10-6-3-2-4-9-15(10)11/h12H,2-9H2,1H3
InChIKeyFFGCCAJZDWXTCF-UHFFFAOYSA-N
MW208.31 g/mol
LogP1.16
Rot. Bonds4

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

N-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-amine (PubChem CID 43152026) has the molecular formula C11H20N4 and a molecular weight of 208.31 g/mol. Its IUPAC name is N-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-amine
PubChem CID43152026
Molecular FormulaC11H20N4
Molecular Weight208.31 g/mol
Exact Mass208.17
IUPAC NameN-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-amine
SMILESCNCCCc1nnc2n1CCCCC2
InChIInChI=1S/C11H20N4/c1-12-8-5-7-11-14-13-10-6-3-2-4-9-15(10)11/h12H,2-9H2,1H3
InChIKeyFFGCCAJZDWXTCF-UHFFFAOYSA-N
XLogP1.16
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-amine?
The IUPAC name of N-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-amine (CID 43152026) is N-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-amine.
What is the SMILES notation for N-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-amine?
The canonical SMILES for N-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-amine is CNCCCc1nnc2n1CCCCC2.
What is the InChIKey of N-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-amine?
The InChIKey is FFGCCAJZDWXTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4/c1-12-8-5-7-11-14-13-10-6-3-2-4-9-15(10)11/h12H,2-9H2,1H3.
What are the key properties of N-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-amine?
N-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-amine has a molecular weight of 208.31 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-amine is sourced from PubChem (CID 43152026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).