4-[5-(1,2,3,6-tetrahydropyridin-4-yl)triazol-1-yl]azepane

C13H21N5 — CID 165488302

IUPAC4-[5-(1,2,3,6-tetrahydropyridin-4-yl)triazol-1-yl]azepane
SMILESC1=C(c2cnnn2C2CCCNCC2)CCNC1
InChIInChI=1S/C13H21N5/c1-2-12(5-9-14-6-1)18-13(10-16-17-18)11-3-7-15-8-4-11/h3,10,12,14-15H,1-2,4-9H2
InChIKeyUVEIRTWGCFKQEP-UHFFFAOYSA-N
MW247.35 g/mol
LogP0.97
Rot. Bonds2

About 4-[5-(1,2,3,6-tetrahydropyridin-4-yl)triazol-1-yl]azepane

4-[5-(1,2,3,6-tetrahydropyridin-4-yl)triazol-1-yl]azepane (PubChem CID 165488302) has the molecular formula C13H21N5 and a molecular weight of 247.35 g/mol. Its IUPAC name is 4-[5-(1,2,3,6-tetrahydropyridin-4-yl)triazol-1-yl]azepane.

Molecular Properties

Compound Name4-[5-(1,2,3,6-tetrahydropyridin-4-yl)triazol-1-yl]azepane
PubChem CID165488302
Molecular FormulaC13H21N5
Molecular Weight247.35 g/mol
Exact Mass247.18
IUPAC Name4-[5-(1,2,3,6-tetrahydropyridin-4-yl)triazol-1-yl]azepane
SMILESC1=C(c2cnnn2C2CCCNCC2)CCNC1
InChIInChI=1S/C13H21N5/c1-2-12(5-9-14-6-1)18-13(10-16-17-18)11-3-7-15-8-4-11/h3,10,12,14-15H,1-2,4-9H2
InChIKeyUVEIRTWGCFKQEP-UHFFFAOYSA-N
XLogP0.97
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,2,3,6-tetrahydropyridin-4-yl)triazol-1-yl]azepane?
The IUPAC name of 4-[5-(1,2,3,6-tetrahydropyridin-4-yl)triazol-1-yl]azepane (CID 165488302) is 4-[5-(1,2,3,6-tetrahydropyridin-4-yl)triazol-1-yl]azepane.
What is the SMILES notation for 4-[5-(1,2,3,6-tetrahydropyridin-4-yl)triazol-1-yl]azepane?
The canonical SMILES for 4-[5-(1,2,3,6-tetrahydropyridin-4-yl)triazol-1-yl]azepane is C1=C(c2cnnn2C2CCCNCC2)CCNC1.
What is the InChIKey of 4-[5-(1,2,3,6-tetrahydropyridin-4-yl)triazol-1-yl]azepane?
The InChIKey is UVEIRTWGCFKQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5/c1-2-12(5-9-14-6-1)18-13(10-16-17-18)11-3-7-15-8-4-11/h3,10,12,14-15H,1-2,4-9H2.
What are the key properties of 4-[5-(1,2,3,6-tetrahydropyridin-4-yl)triazol-1-yl]azepane?
4-[5-(1,2,3,6-tetrahydropyridin-4-yl)triazol-1-yl]azepane has a molecular weight of 247.35 g/mol, XLogP of 0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,2,3,6-tetrahydropyridin-4-yl)triazol-1-yl]azepane is sourced from PubChem (CID 165488302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).