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

C10H18N4 — CID 43470335

IUPAC1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-amine
SMILESCCC(N)c1nnc2n1CCCCC2
InChIInChI=1S/C10H18N4/c1-2-8(11)10-13-12-9-6-4-3-5-7-14(9)10/h8H,2-7,11H2,1H3
InChIKeyVYBXHVUUKWBHOU-UHFFFAOYSA-N
MW194.28 g/mol
LogP1.41
Rot. Bonds2

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

1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-amine (PubChem CID 43470335) has the molecular formula C10H18N4 and a molecular weight of 194.28 g/mol. Its IUPAC name is 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-amine.

Molecular Properties

Compound Name1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-amine
PubChem CID43470335
Molecular FormulaC10H18N4
Molecular Weight194.28 g/mol
Exact Mass194.15
IUPAC Name1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-amine
SMILESCCC(N)c1nnc2n1CCCCC2
InChIInChI=1S/C10H18N4/c1-2-8(11)10-13-12-9-6-4-3-5-7-14(9)10/h8H,2-7,11H2,1H3
InChIKeyVYBXHVUUKWBHOU-UHFFFAOYSA-N
XLogP1.41
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-amine?
The IUPAC name of 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-amine (CID 43470335) is 1-(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 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-amine?
The canonical SMILES for 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-amine is CCC(N)c1nnc2n1CCCCC2.
What is the InChIKey of 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-amine?
The InChIKey is VYBXHVUUKWBHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4/c1-2-8(11)10-13-12-9-6-4-3-5-7-14(9)10/h8H,2-7,11H2,1H3.
What are the key properties of 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-amine?
1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-amine has a molecular weight of 194.28 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-amine is sourced from PubChem (CID 43470335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).