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

C10H18N4O — CID 82508125

IUPAC2-(3-aminopropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESNCCCn1nc2n(c1=O)CCCCC2
InChIInChI=1S/C10H18N4O/c11-6-4-8-14-10(15)13-7-3-1-2-5-9(13)12-14/h1-8,11H2
InChIKeyWQXNEGQNJNRVSP-UHFFFAOYSA-N
MW210.28 g/mol
LogP0.12
Rot. Bonds3

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

2-(3-aminopropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (PubChem CID 82508125) has the molecular formula C10H18N4O and a molecular weight of 210.28 g/mol. Its IUPAC name is 2-(3-aminopropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.

Molecular Properties

Compound Name2-(3-aminopropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
PubChem CID82508125
Molecular FormulaC10H18N4O
Molecular Weight210.28 g/mol
Exact Mass210.15
IUPAC Name2-(3-aminopropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESNCCCn1nc2n(c1=O)CCCCC2
InChIInChI=1S/C10H18N4O/c11-6-4-8-14-10(15)13-7-3-1-2-5-9(13)12-14/h1-8,11H2
InChIKeyWQXNEGQNJNRVSP-UHFFFAOYSA-N
XLogP0.12
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The IUPAC name of 2-(3-aminopropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (CID 82508125) is 2-(3-aminopropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.
What is the SMILES notation for 2-(3-aminopropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The canonical SMILES for 2-(3-aminopropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is NCCCn1nc2n(c1=O)CCCCC2.
What is the InChIKey of 2-(3-aminopropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The InChIKey is WQXNEGQNJNRVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O/c11-6-4-8-14-10(15)13-7-3-1-2-5-9(13)12-14/h1-8,11H2.
What are the key properties of 2-(3-aminopropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
2-(3-aminopropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one has a molecular weight of 210.28 g/mol, XLogP of 0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is sourced from PubChem (CID 82508125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).