3-(5-methyl-1H-1,2,4-triazol-3-yl)azepane

C9H16N4 — CID 84657592

IUPAC3-(5-methyl-1H-1,2,4-triazol-3-yl)azepane
SMILESCc1nc(C2CCCCNC2)n[nH]1
InChIInChI=1S/C9H16N4/c1-7-11-9(13-12-7)8-4-2-3-5-10-6-8/h8,10H,2-6H2,1H3,(H,11,12,13)
InChIKeyGBRKFYJCDADEMR-UHFFFAOYSA-N
MW180.25 g/mol
LogP0.97
Rot. Bonds1

About 3-(5-methyl-1H-1,2,4-triazol-3-yl)azepane

3-(5-methyl-1H-1,2,4-triazol-3-yl)azepane (PubChem CID 84657592) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-(5-methyl-1H-1,2,4-triazol-3-yl)azepane.

Molecular Properties

Compound Name3-(5-methyl-1H-1,2,4-triazol-3-yl)azepane
PubChem CID84657592
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC Name3-(5-methyl-1H-1,2,4-triazol-3-yl)azepane
SMILESCc1nc(C2CCCCNC2)n[nH]1
InChIInChI=1S/C9H16N4/c1-7-11-9(13-12-7)8-4-2-3-5-10-6-8/h8,10H,2-6H2,1H3,(H,11,12,13)
InChIKeyGBRKFYJCDADEMR-UHFFFAOYSA-N
XLogP0.97
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyclopentyl-6-methyl-2-piperidin-3-ylpyrimidine
CID 55203946
cis-(1S,3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)cyclopentan-1-amine
CID 106324400
4,6-dimethyl-2-piperidin-3-ylpyrimidine
CID 63317441
4,6-dimethyl-2-piperidin-3-ylpyrimidine;dihydrochloride
CID 71299007
3-cyclohexyl-5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]-1,2,4-thiadiazole
CID 138019483
3-[5-[(1-methylimidazol-2-yl)methyl]-1H-1,2,4-triazol-3-yl]piperidine
CID 82568432
5-cyclopentyl-3-piperidin-3-yl-1,2,4-oxadiazole
CID 63024752
1-[(3-methylpyrrolidin-3-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine
CID 120901771
3-(2H-tetrazol-5-yl)piperidine
CID 10374637
5-methyl-3-(2-methylcyclopentyl)-1H-1,2,4-triazole
CID 107180025
5-cyclopentyl-3-piperidin-3-yl-1,2,4-oxadiazole;hydrochloride
CID 68965695
3-[4-(2-methylpropyl)pyrimidin-2-yl]azepane
CID 84697087

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1H-1,2,4-triazol-3-yl)azepane?
The IUPAC name of 3-(5-methyl-1H-1,2,4-triazol-3-yl)azepane (CID 84657592) is 3-(5-methyl-1H-1,2,4-triazol-3-yl)azepane.
What is the SMILES notation for 3-(5-methyl-1H-1,2,4-triazol-3-yl)azepane?
The canonical SMILES for 3-(5-methyl-1H-1,2,4-triazol-3-yl)azepane is Cc1nc(C2CCCCNC2)n[nH]1.
What is the InChIKey of 3-(5-methyl-1H-1,2,4-triazol-3-yl)azepane?
The InChIKey is GBRKFYJCDADEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4/c1-7-11-9(13-12-7)8-4-2-3-5-10-6-8/h8,10H,2-6H2,1H3,(H,11,12,13).
What are the key properties of 3-(5-methyl-1H-1,2,4-triazol-3-yl)azepane?
3-(5-methyl-1H-1,2,4-triazol-3-yl)azepane has a molecular weight of 180.25 g/mol, XLogP of 0.97, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1H-1,2,4-triazol-3-yl)azepane is sourced from PubChem (CID 84657592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).