3-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)-4H-azepine

C13H17N5 — CID 89468108

IUPAC3-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)-4H-azepine
SMILESC1=CCC(c2n[nH]c(C3CCNCC3)n2)=CN=C1
InChIInChI=1S/C13H17N5/c1-2-6-15-9-11(3-1)13-16-12(17-18-13)10-4-7-14-8-5-10/h1-2,6,9-10,14H,3-5,7-8H2,(H,16,17,18)
InChIKeyDZDCNFHHARWLLV-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.64
Rot. Bonds2

About 3-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)-4H-azepine

3-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)-4H-azepine (PubChem CID 89468108) has the molecular formula C13H17N5 and a molecular weight of 243.31 g/mol. Its IUPAC name is 3-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)-4H-azepine.

Molecular Properties

Compound Name3-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)-4H-azepine
PubChem CID89468108
Molecular FormulaC13H17N5
Molecular Weight243.31 g/mol
Exact Mass243.15
IUPAC Name3-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)-4H-azepine
SMILESC1=CCC(c2n[nH]c(C3CCNCC3)n2)=CN=C1
InChIInChI=1S/C13H17N5/c1-2-6-15-9-11(3-1)13-16-12(17-18-13)10-4-7-14-8-5-10/h1-2,6,9-10,14H,3-5,7-8H2,(H,16,17,18)
InChIKeyDZDCNFHHARWLLV-UHFFFAOYSA-N
XLogP1.64
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)-4H-azepine?
The IUPAC name of 3-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)-4H-azepine (CID 89468108) is 3-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)-4H-azepine.
What is the SMILES notation for 3-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)-4H-azepine?
The canonical SMILES for 3-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)-4H-azepine is C1=CCC(c2n[nH]c(C3CCNCC3)n2)=CN=C1.
What is the InChIKey of 3-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)-4H-azepine?
The InChIKey is DZDCNFHHARWLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5/c1-2-6-15-9-11(3-1)13-16-12(17-18-13)10-4-7-14-8-5-10/h1-2,6,9-10,14H,3-5,7-8H2,(H,16,17,18).
What are the key properties of 3-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)-4H-azepine?
3-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)-4H-azepine has a molecular weight of 243.31 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)-4H-azepine is sourced from PubChem (CID 89468108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).