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

C11H20N4 — CID 176697634

IUPAC4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]azepane
SMILESCn1cnnc1CCC1CCCNCC1
InChIInChI=1S/C11H20N4/c1-15-9-13-14-11(15)5-4-10-3-2-7-12-8-6-10/h9-10,12H,2-8H2,1H3
InChIKeyRIOVLYGGWLPQMU-UHFFFAOYSA-N
MW208.31 g/mol
LogP1.14
Rot. Bonds3

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

4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]azepane (PubChem CID 176697634) has the molecular formula C11H20N4 and a molecular weight of 208.31 g/mol. Its IUPAC name is 4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]azepane.

Molecular Properties

Compound Name4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]azepane
PubChem CID176697634
Molecular FormulaC11H20N4
Molecular Weight208.31 g/mol
Exact Mass208.17
IUPAC Name4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]azepane
SMILESCn1cnnc1CCC1CCCNCC1
InChIInChI=1S/C11H20N4/c1-15-9-13-14-11(15)5-4-10-3-2-7-12-8-6-10/h9-10,12H,2-8H2,1H3
InChIKeyRIOVLYGGWLPQMU-UHFFFAOYSA-N
XLogP1.14
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-3-[[(3S)-pyrrolidin-3-yl]methyl]-1,2,4-triazole
CID 97011669
4-[2-(4-methyl-1,2,4-triazol-3-yl)ethoxy]piperidine
CID 63875829
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine
CID 63332774
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-piperidin-3-ylpropanamide
CID 63330246
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-piperidin-3-ylmethanesulfonamide
CID 55201911
4-[2-(4-phenyl-1,2,4-triazol-3-yl)ethyl]piperidine
CID 62709390
3-(2-cyclohexylethyl)-4-propyl-1,2,4-triazole
CID 115395107
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperidine-3-sulfonamide
CID 63330269
4-methyl-3-(pyrrolidin-2-ylmethyl)-1,2,4-triazole
CID 62694265
3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine
CID 62357888
4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]azepane
CID 84676351
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-piperidin-4-ylsulfanylacetamide
CID 114627546

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]azepane?
The IUPAC name of 4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]azepane (CID 176697634) is 4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]azepane.
What is the SMILES notation for 4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]azepane?
The canonical SMILES for 4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]azepane is Cn1cnnc1CCC1CCCNCC1.
What is the InChIKey of 4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]azepane?
The InChIKey is RIOVLYGGWLPQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4/c1-15-9-13-14-11(15)5-4-10-3-2-7-12-8-6-10/h9-10,12H,2-8H2,1H3.
What are the key properties of 4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]azepane?
4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]azepane has a molecular weight of 208.31 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]azepane is sourced from PubChem (CID 176697634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).