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

C11H20N4 — CID 84676347

IUPAC3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]azepane
SMILESCc1nc(CC2CCCCNC2)n(C)n1
InChIInChI=1S/C11H20N4/c1-9-13-11(15(2)14-9)7-10-5-3-4-6-12-8-10/h10,12H,3-8H2,1-2H3
InChIKeyGACIMKUQUMEHSI-UHFFFAOYSA-N
MW208.31 g/mol
LogP1.06
Rot. Bonds2

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

3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]azepane (PubChem CID 84676347) has the molecular formula C11H20N4 and a molecular weight of 208.31 g/mol. Its IUPAC name is 3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]azepane.

Molecular Properties

Compound Name3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]azepane
PubChem CID84676347
Molecular FormulaC11H20N4
Molecular Weight208.31 g/mol
Exact Mass208.17
IUPAC Name3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]azepane
SMILESCc1nc(CC2CCCCNC2)n(C)n1
InChIInChI=1S/C11H20N4/c1-9-13-11(15(2)14-9)7-10-5-3-4-6-12-8-10/h10,12H,3-8H2,1-2H3
InChIKeyGACIMKUQUMEHSI-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

4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]azepane
CID 84676351
3-[(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methyl]piperidine
CID 55111148
1,3-dimethyl-4-(piperidin-3-ylmethyl)indazole
CID 117360761
3-(azepan-3-ylmethyl)-1-methylindazole
CID 104680728
4-(azepan-3-ylmethyl)-2-methyl-1,3-oxazole
CID 83484491
1,4,5-trimethyl-2-(piperidin-3-ylmethyl)benzimidazole
CID 84636844
4,5,6-trimethyl-2-(piperidin-3-ylmethyl)pyrimidine
CID 105474903
3-[2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]piperidine
CID 55111099
3-[(4-methylimidazol-1-yl)methyl]azepane
CID 18712989
5-(azetidin-3-ylmethyl)-3-tert-butyl-1-methyl-1,2,4-triazole
CID 64610850
3-[(4-methoxy-6-methyl-2-pyridinyl)methyl]azepane
CID 104680701
4-methyl-3-[[(3S)-pyrrolidin-3-yl]methyl]-1,2,4-triazole
CID 97011669

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]azepane?
The IUPAC name of 3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]azepane (CID 84676347) is 3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]azepane.
What is the SMILES notation for 3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]azepane?
The canonical SMILES for 3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]azepane is Cc1nc(CC2CCCCNC2)n(C)n1.
What is the InChIKey of 3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]azepane?
The InChIKey is GACIMKUQUMEHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4/c1-9-13-11(15(2)14-9)7-10-5-3-4-6-12-8-10/h10,12H,3-8H2,1-2H3.
What are the key properties of 3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]azepane?
3-[(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 3-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]azepane is sourced from PubChem (CID 84676347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).