3-pyrrolidin-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;dihydrochloride

C11H20Cl2N4 — CID 146155427

IUPAC3-pyrrolidin-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;dihydrochloride
SMILESC1CCc2nnc(C3CCCN3)n2CC1.Cl.Cl
InChIInChI=1S/C11H18N4.2ClH/c1-2-6-10-13-14-11(15(10)8-3-1)9-5-4-7-12-9;;/h9,12H,1-8H2;2*1H
InChIKeyZRRDTSGCKMZHBZ-UHFFFAOYSA-N
MW279.22 g/mol
LogP2.27
Rot. Bonds1

About 3-pyrrolidin-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;dihydrochloride

3-pyrrolidin-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;dihydrochloride (PubChem CID 146155427) has the molecular formula C11H20Cl2N4 and a molecular weight of 279.22 g/mol. Its IUPAC name is 3-pyrrolidin-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;dihydrochloride.

Molecular Properties

Compound Name3-pyrrolidin-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;dihydrochloride
PubChem CID146155427
Molecular FormulaC11H20Cl2N4
Molecular Weight279.22 g/mol
Exact Mass278.11
IUPAC Name3-pyrrolidin-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;dihydrochloride
SMILESC1CCc2nnc(C3CCCN3)n2CC1.Cl.Cl
InChIInChI=1S/C11H18N4.2ClH/c1-2-6-10-13-14-11(15(10)8-3-1)9-5-4-7-12-9;;/h9,12H,1-8H2;2*1H
InChIKeyZRRDTSGCKMZHBZ-UHFFFAOYSA-N
XLogP2.27
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepin-3-ylmethanamine
CID 4961908
1-(5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepin-3-yl)propan-1-amine
CID 43470335
N,3-Dimethyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-7-amine
CID 91910787
2-(5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepin-3-yl)ethan-1-amine
CID 16370764
3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}propan-1-amine hydrochloride
CID 54595449
(2S)-2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}pyrrolidine dihydrochloride
CID 155943942
(2R)-2-(5H,6H,7H,8H-(1,2,4)triazolo(4,3-a)pyridin-3-yl)pyrrolidine dihydrochloride
CID 155978269
5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepin-7-amine dihydrochloride
CID 165993296
[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]amine dihydrochloride
CID 56722252
3-Methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-7-amine
CID 91910726
1-(5H,6H,7H,8H,9H-1,2,4-triazolo[4,5-a]azaperhydroepin-3-yl)(1R)ethylamine
CID 16391434
N-butyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide
CID 75532654

Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;dihydrochloride?
The IUPAC name of 3-pyrrolidin-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;dihydrochloride (CID 146155427) is 3-pyrrolidin-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;dihydrochloride.
What is the SMILES notation for 3-pyrrolidin-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;dihydrochloride?
The canonical SMILES for 3-pyrrolidin-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;dihydrochloride is C1CCc2nnc(C3CCCN3)n2CC1.Cl.Cl.
What is the InChIKey of 3-pyrrolidin-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;dihydrochloride?
The InChIKey is ZRRDTSGCKMZHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4.2ClH/c1-2-6-10-13-14-11(15(10)8-3-1)9-5-4-7-12-9;;/h9,12H,1-8H2;2*1H.
What are the key properties of 3-pyrrolidin-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;dihydrochloride?
3-pyrrolidin-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;dihydrochloride has a molecular weight of 279.22 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;dihydrochloride is sourced from PubChem (CID 146155427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).