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

C14H25N5 — CID 2316790

IUPAC3-[2-(4-methylpiperazin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCN1CCN(CCc2nnc3n2CCCCC3)CC1
InChIInChI=1S/C14H25N5/c1-17-9-11-18(12-10-17)8-6-14-16-15-13-5-3-2-4-7-19(13)14/h2-12H2,1H3
InChIKeyWRMJDAMWYYDRPB-UHFFFAOYSA-N
MW263.39 g/mol
LogP0.79
Rot. Bonds3

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

3-[2-(4-methylpiperazin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 2316790) has the molecular formula C14H25N5 and a molecular weight of 263.39 g/mol. Its IUPAC name is 3-[2-(4-methylpiperazin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[2-(4-methylpiperazin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID2316790
Molecular FormulaC14H25N5
Molecular Weight263.39 g/mol
Exact Mass263.21
IUPAC Name3-[2-(4-methylpiperazin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCN1CCN(CCc2nnc3n2CCCCC3)CC1
InChIInChI=1S/C14H25N5/c1-17-9-11-18(12-10-17)8-6-14-16-15-13-5-3-2-4-7-19(13)14/h2-12H2,1H3
InChIKeyWRMJDAMWYYDRPB-UHFFFAOYSA-N
XLogP0.79
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.39
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-(4-methylpiperazin-1-yl)ethyl]-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
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
3-(piperidin-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 16227574
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
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
4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]morpholine
CID 2315057
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylpiperazin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[2-(4-methylpiperazin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 2316790) is 3-[2-(4-methylpiperazin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[2-(4-methylpiperazin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[2-(4-methylpiperazin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is CN1CCN(CCc2nnc3n2CCCCC3)CC1.
What is the InChIKey of 3-[2-(4-methylpiperazin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is WRMJDAMWYYDRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5/c1-17-9-11-18(12-10-17)8-6-14-16-15-13-5-3-2-4-7-19(13)14/h2-12H2,1H3.
What are the key properties of 3-[2-(4-methylpiperazin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[2-(4-methylpiperazin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 263.39 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylpiperazin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 2316790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).