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

C13H19N5 — CID 138379423

IUPAC3-(1-ethyl-3-methylpyrazol-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCCn1cc(-c2nnc3n2CCCCC3)c(C)n1
InChIInChI=1S/C13H19N5/c1-3-17-9-11(10(2)16-17)13-15-14-12-7-5-4-6-8-18(12)13/h9H,3-8H2,1-2H3
InChIKeyAWHWLKKHOJXGEO-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.20
Rot. Bonds2

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

3-(1-ethyl-3-methylpyrazol-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 138379423) has the molecular formula C13H19N5 and a molecular weight of 245.33 g/mol. Its IUPAC name is 3-(1-ethyl-3-methylpyrazol-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-(1-ethyl-3-methylpyrazol-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID138379423
Molecular FormulaC13H19N5
Molecular Weight245.33 g/mol
Exact Mass245.16
IUPAC Name3-(1-ethyl-3-methylpyrazol-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCCn1cc(-c2nnc3n2CCCCC3)c(C)n1
InChIInChI=1S/C13H19N5/c1-3-17-9-11(10(2)16-17)13-15-14-12-7-5-4-6-8-18(12)13/h9H,3-8H2,1-2H3
InChIKeyAWHWLKKHOJXGEO-UHFFFAOYSA-N
XLogP2.20
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-(2-fluoro-5-methylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 118330647
4-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline
CID 63652461
3-(1-methylpyrrol-2-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 139021513
3-naphthalen-1-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 140603851
N-[(1-ethyltriazol-4-yl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline
CID 136568833
3-(5-ethyl-4-methylthiophen-2-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 17399137
1-methyl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrazol-5-amine
CID 81057612
3-[2-(3-methyl-4-nitropyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 71833085
N-methyl-2-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]ethanamine
CID 104548409
(3-methyl-1-propylpyrazol-4-yl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 72921188
ethane;3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 143209062
3-(3-ethoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 140603836

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-3-methylpyrazol-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-(1-ethyl-3-methylpyrazol-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 138379423) is 3-(1-ethyl-3-methylpyrazol-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-(1-ethyl-3-methylpyrazol-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-(1-ethyl-3-methylpyrazol-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is CCn1cc(-c2nnc3n2CCCCC3)c(C)n1.
What is the InChIKey of 3-(1-ethyl-3-methylpyrazol-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is AWHWLKKHOJXGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5/c1-3-17-9-11(10(2)16-17)13-15-14-12-7-5-4-6-8-18(12)13/h9H,3-8H2,1-2H3.
What are the key properties of 3-(1-ethyl-3-methylpyrazol-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-(1-ethyl-3-methylpyrazol-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 245.33 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-3-methylpyrazol-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 138379423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).