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

C10H18N4 — CID 60695480

IUPACN-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)ethanamine
SMILESCCNCc1nnc2n1CCCCC2
InChIInChI=1S/C10H18N4/c1-2-11-8-10-13-12-9-6-4-3-5-7-14(9)10/h11H,2-8H2,1H3
InChIKeyKSEGJYNTFAFBRH-UHFFFAOYSA-N
MW194.28 g/mol
LogP1.11
Rot. Bonds3

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

N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)ethanamine (PubChem CID 60695480) has the molecular formula C10H18N4 and a molecular weight of 194.28 g/mol. Its IUPAC name is N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)ethanamine.

Molecular Properties

Compound NameN-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)ethanamine
PubChem CID60695480
Molecular FormulaC10H18N4
Molecular Weight194.28 g/mol
Exact Mass194.15
IUPAC NameN-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)ethanamine
SMILESCCNCc1nnc2n1CCCCC2
InChIInChI=1S/C10H18N4/c1-2-11-8-10-13-12-9-6-4-3-5-7-14(9)10/h11H,2-8H2,1H3
InChIKeyKSEGJYNTFAFBRH-UHFFFAOYSA-N
XLogP1.11
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)ethanamine?
The IUPAC name of N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)ethanamine (CID 60695480) is N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)ethanamine.
What is the SMILES notation for N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)ethanamine?
The canonical SMILES for N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)ethanamine is CCNCc1nnc2n1CCCCC2.
What is the InChIKey of N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)ethanamine?
The InChIKey is KSEGJYNTFAFBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4/c1-2-11-8-10-13-12-9-6-4-3-5-7-14(9)10/h11H,2-8H2,1H3.
What are the key properties of N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)ethanamine?
N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)ethanamine has a molecular weight of 194.28 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)ethanamine is sourced from PubChem (CID 60695480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).