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

C12H20N4 — CID 70845761

IUPAC3-(1-methylpyrrolidin-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCN1CCCC1c1nnc2n1CCCCC2
InChIInChI=1S/C12H20N4/c1-15-8-5-6-10(15)12-14-13-11-7-3-2-4-9-16(11)12/h10H,2-9H2,1H3
InChIKeyJDBHMFBOBTWUQL-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.77
Rot. Bonds1

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

3-(1-methylpyrrolidin-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 70845761) has the molecular formula C12H20N4 and a molecular weight of 220.32 g/mol. Its IUPAC name is 3-(1-methylpyrrolidin-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-(1-methylpyrrolidin-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID70845761
Molecular FormulaC12H20N4
Molecular Weight220.32 g/mol
Exact Mass220.17
IUPAC Name3-(1-methylpyrrolidin-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCN1CCCC1c1nnc2n1CCCCC2
InChIInChI=1S/C12H20N4/c1-15-8-5-6-10(15)12-14-13-11-7-3-2-4-9-16(11)12/h10H,2-9H2,1H3
InChIKeyJDBHMFBOBTWUQL-UHFFFAOYSA-N
XLogP1.77
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(1-methylpyrrolidin-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine with MolForge

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Related Compounds

3-Methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 4364917
(6,7,8,9-Tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-acetonitrile
CID 2849424
3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine
CID 3478630
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,N-diethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-sulfonamide
CID 51080466
1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 75770504
N,3-Dimethyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-7-amine
CID 91910787
N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-N-methylpropan-2-amine
CID 97381616
N,N-diethyl-2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidine-1-sulfonamide
CID 110262953
3-(6,7,8,9-Tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 625435
2-(5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepin-3-yl)pyrrolidine dihydrochloride
CID 146155427

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrrolidin-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-(1-methylpyrrolidin-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 70845761) is 3-(1-methylpyrrolidin-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-(1-methylpyrrolidin-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-(1-methylpyrrolidin-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is CN1CCCC1c1nnc2n1CCCCC2.
What is the InChIKey of 3-(1-methylpyrrolidin-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is JDBHMFBOBTWUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4/c1-15-8-5-6-10(15)12-14-13-11-7-3-2-4-9-16(11)12/h10H,2-9H2,1H3.
What are the key properties of 3-(1-methylpyrrolidin-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-(1-methylpyrrolidin-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 220.32 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrrolidin-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 70845761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).