4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]azepane

C11H20N4 — CID 84676351

IUPAC4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]azepane
SMILESCc1nc(CC2CCCNCC2)n(C)n1
InChIInChI=1S/C11H20N4/c1-9-13-11(15(2)14-9)8-10-4-3-6-12-7-5-10/h10,12H,3-8H2,1-2H3
InChIKeyZCRHMPDBYSSZKF-UHFFFAOYSA-N
MW208.31 g/mol
LogP1.06
Rot. Bonds2

About 4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]azepane

4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]azepane (PubChem CID 84676351) has the molecular formula C11H20N4 and a molecular weight of 208.31 g/mol. Its IUPAC name is 4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]azepane.

Molecular Properties

Compound Name4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]azepane
PubChem CID84676351
Molecular FormulaC11H20N4
Molecular Weight208.31 g/mol
Exact Mass208.17
IUPAC Name4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]azepane
SMILESCc1nc(CC2CCCNCC2)n(C)n1
InChIInChI=1S/C11H20N4/c1-9-13-11(15(2)14-9)8-10-4-3-6-12-7-5-10/h10,12H,3-8H2,1-2H3
InChIKeyZCRHMPDBYSSZKF-UHFFFAOYSA-N
XLogP1.06
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]azepane
CID 84676347
4-[(4,6-dimethylpyrimidin-2-yl)methyl]azepane
CID 84685067
4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]azepane
CID 83262137
4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]azepane
CID 176697634
2-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-amine
CID 104605510
3-[(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methyl]piperidine
CID 55111148
4-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]piperidine
CID 79605795
1,6,7-trimethyl-2-(piperidin-4-ylmethyl)benzimidazole
CID 84636845
1,3-dimethyl-4-(piperidin-3-ylmethyl)indazole
CID 117360761
2,5-dimethyl-4-(piperidin-4-ylmethyl)-1,3-thiazole
CID 105464466
7-methyl-3-(piperidin-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidine
CID 79609021
1-methyl-2-(piperidin-4-ylmethyl)benzimidazole;hydrochloride
CID 171779762

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]azepane?
The IUPAC name of 4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]azepane (CID 84676351) is 4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]azepane.
What is the SMILES notation for 4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]azepane?
The canonical SMILES for 4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]azepane is Cc1nc(CC2CCCNCC2)n(C)n1.
What is the InChIKey of 4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]azepane?
The InChIKey is ZCRHMPDBYSSZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4/c1-9-13-11(15(2)14-9)8-10-4-3-6-12-7-5-10/h10,12H,3-8H2,1-2H3.
What are the key properties of 4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]azepane?
4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]azepane has a molecular weight of 208.31 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]azepane is sourced from PubChem (CID 84676351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).