1-[5-(2-pyridin-2-ylethyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane

C14H20N6 — CID 102796958

IUPAC1-[5-(2-pyridin-2-ylethyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane
SMILESc1ccc(CCc2nc(N3CCCNCC3)n[nH]2)nc1
InChIInChI=1S/C14H20N6/c1-2-8-16-12(4-1)5-6-13-17-14(19-18-13)20-10-3-7-15-9-11-20/h1-2,4,8,15H,3,5-7,9-11H2,(H,17,18,19)
InChIKeyUYGGTVPLZIKVMP-UHFFFAOYSA-N
MW272.36 g/mol
LogP0.78
Rot. Bonds4

About 1-[5-(2-pyridin-2-ylethyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane

1-[5-(2-pyridin-2-ylethyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane (PubChem CID 102796958) has the molecular formula C14H20N6 and a molecular weight of 272.36 g/mol. Its IUPAC name is 1-[5-(2-pyridin-2-ylethyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-[5-(2-pyridin-2-ylethyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane
PubChem CID102796958
Molecular FormulaC14H20N6
Molecular Weight272.36 g/mol
Exact Mass272.17
IUPAC Name1-[5-(2-pyridin-2-ylethyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane
SMILESc1ccc(CCc2nc(N3CCCNCC3)n[nH]2)nc1
InChIInChI=1S/C14H20N6/c1-2-8-16-12(4-1)5-6-13-17-14(19-18-13)20-10-3-7-15-9-11-20/h1-2,4,8,15H,3,5-7,9-11H2,(H,17,18,19)
InChIKeyUYGGTVPLZIKVMP-UHFFFAOYSA-N
XLogP0.78
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-pyridin-2-ylethyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane?
The IUPAC name of 1-[5-(2-pyridin-2-ylethyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane (CID 102796958) is 1-[5-(2-pyridin-2-ylethyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane.
What is the SMILES notation for 1-[5-(2-pyridin-2-ylethyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane?
The canonical SMILES for 1-[5-(2-pyridin-2-ylethyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane is c1ccc(CCc2nc(N3CCCNCC3)n[nH]2)nc1.
What is the InChIKey of 1-[5-(2-pyridin-2-ylethyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane?
The InChIKey is UYGGTVPLZIKVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6/c1-2-8-16-12(4-1)5-6-13-17-14(19-18-13)20-10-3-7-15-9-11-20/h1-2,4,8,15H,3,5-7,9-11H2,(H,17,18,19).
What are the key properties of 1-[5-(2-pyridin-2-ylethyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane?
1-[5-(2-pyridin-2-ylethyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane has a molecular weight of 272.36 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-pyridin-2-ylethyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane is sourced from PubChem (CID 102796958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).