1-(2H-triazol-4-ylmethyl)azepane

C9H16N4 — CID 126988807

IUPAC1-(2H-triazol-4-ylmethyl)azepane
SMILESc1n[nH]nc1CN1CCCCCC1
InChIInChI=1S/C9H16N4/c1-2-4-6-13(5-3-1)8-9-7-10-12-11-9/h7H,1-6,8H2,(H,10,11,12)
InChIKeyOUHHLTWFBWXHQF-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.18
Rot. Bonds2

About 1-(2H-triazol-4-ylmethyl)azepane

1-(2H-triazol-4-ylmethyl)azepane (PubChem CID 126988807) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-(2H-triazol-4-ylmethyl)azepane.

Molecular Properties

Compound Name1-(2H-triazol-4-ylmethyl)azepane
PubChem CID126988807
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC Name1-(2H-triazol-4-ylmethyl)azepane
SMILESc1n[nH]nc1CN1CCCCCC1
InChIInChI=1S/C9H16N4/c1-2-4-6-13(5-3-1)8-9-7-10-12-11-9/h7H,1-6,8H2,(H,10,11,12)
InChIKeyOUHHLTWFBWXHQF-UHFFFAOYSA-N
XLogP1.18
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-dimethyl-1-(2H-triazol-4-yl)methanamine
CID 54206485
N-butyl-N-(2H-triazol-4-ylmethyl)butan-1-amine
CID 53639549
1-methyl-4-(2H-triazol-4-ylmethyl)piperazine
CID 53849106
1-(2H-triazol-4-ylmethyl)piperidine
CID 57032444
1-[1-(2H-triazol-4-yl)ethyl]piperidine
CID 57222232
N-methyl-N-(2H-triazol-4-ylmethyl)ethanamine
CID 59155059
4-(pyrrolidin-1-ylmethyl)-2H-triazole
CID 66848842
N-prop-2-enyl-N-(2H-triazol-4-ylmethyl)prop-2-en-1-amine
CID 67675099
1-[azepan-1-yl(2H-triazol-4-yl)methyl]azepane
CID 68690930
1-[(1-Methyltriazol-4-yl)methyl]azepane
CID 68702216
N,N-bis(2H-triazol-4-ylmethyl)dodecan-1-amine
CID 70401199
N,N-bis(2H-triazol-4-ylmethyl)octan-1-amine
CID 70401288

Frequently Asked Questions

What is the IUPAC name of 1-(2H-triazol-4-ylmethyl)azepane?
The IUPAC name of 1-(2H-triazol-4-ylmethyl)azepane (CID 126988807) is 1-(2H-triazol-4-ylmethyl)azepane.
What is the SMILES notation for 1-(2H-triazol-4-ylmethyl)azepane?
The canonical SMILES for 1-(2H-triazol-4-ylmethyl)azepane is c1n[nH]nc1CN1CCCCCC1.
What is the InChIKey of 1-(2H-triazol-4-ylmethyl)azepane?
The InChIKey is OUHHLTWFBWXHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4/c1-2-4-6-13(5-3-1)8-9-7-10-12-11-9/h7H,1-6,8H2,(H,10,11,12).
What are the key properties of 1-(2H-triazol-4-ylmethyl)azepane?
1-(2H-triazol-4-ylmethyl)azepane has a molecular weight of 180.25 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-triazol-4-ylmethyl)azepane is sourced from PubChem (CID 126988807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).