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

C13H24N4 — CID 43426012

IUPAC2-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propan-1-amine
SMILESCC(C)CNC(C)c1nnc2n1CCCCC2
InChIInChI=1S/C13H24N4/c1-10(2)9-14-11(3)13-16-15-12-7-5-4-6-8-17(12)13/h10-11,14H,4-9H2,1-3H3
InChIKeyYCOUYGRPGHTKAM-UHFFFAOYSA-N
MW236.36 g/mol
LogP2.31
Rot. Bonds4

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

2-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propan-1-amine (PubChem CID 43426012) has the molecular formula C13H24N4 and a molecular weight of 236.36 g/mol. Its IUPAC name is 2-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propan-1-amine
PubChem CID43426012
Molecular FormulaC13H24N4
Molecular Weight236.36 g/mol
Exact Mass236.20
IUPAC Name2-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propan-1-amine
SMILESCC(C)CNC(C)c1nnc2n1CCCCC2
InChIInChI=1S/C13H24N4/c1-10(2)9-14-11(3)13-16-15-12-7-5-4-6-8-17(12)13/h10-11,14H,4-9H2,1-3H3
InChIKeyYCOUYGRPGHTKAM-UHFFFAOYSA-N
XLogP2.31
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propan-1-amine (CID 43426012) is 2-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propan-1-amine is CC(C)CNC(C)c1nnc2n1CCCCC2.
What is the InChIKey of 2-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propan-1-amine?
The InChIKey is YCOUYGRPGHTKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4/c1-10(2)9-14-11(3)13-16-15-12-7-5-4-6-8-17(12)13/h10-11,14H,4-9H2,1-3H3.
What are the key properties of 2-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propan-1-amine?
2-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propan-1-amine has a molecular weight of 236.36 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 43426012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).