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

C11H17N7 — CID 107971927

IUPAC1-[5-(1-methylimidazol-4-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane
SMILESCn1cnc(-c2nc(N3CCCNCC3)n[nH]2)c1
InChIInChI=1S/C11H17N7/c1-17-7-9(13-8-17)10-14-11(16-15-10)18-5-2-3-12-4-6-18/h7-8,12H,2-6H2,1H3,(H,14,15,16)
InChIKeyOGSANBLZTXXBGK-UHFFFAOYSA-N
MW247.31 g/mol
LogP0.00
Rot. Bonds2

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

1-[5-(1-methylimidazol-4-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane (PubChem CID 107971927) has the molecular formula C11H17N7 and a molecular weight of 247.31 g/mol. Its IUPAC name is 1-[5-(1-methylimidazol-4-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-[5-(1-methylimidazol-4-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane
PubChem CID107971927
Molecular FormulaC11H17N7
Molecular Weight247.31 g/mol
Exact Mass247.15
IUPAC Name1-[5-(1-methylimidazol-4-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane
SMILESCn1cnc(-c2nc(N3CCCNCC3)n[nH]2)c1
InChIInChI=1S/C11H17N7/c1-17-7-9(13-8-17)10-14-11(16-15-10)18-5-2-3-12-4-6-18/h7-8,12H,2-6H2,1H3,(H,14,15,16)
InChIKeyOGSANBLZTXXBGK-UHFFFAOYSA-N
XLogP0.00
TPSA74.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-methylimidazol-4-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane?
The IUPAC name of 1-[5-(1-methylimidazol-4-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane (CID 107971927) is 1-[5-(1-methylimidazol-4-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane.
What is the SMILES notation for 1-[5-(1-methylimidazol-4-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane?
The canonical SMILES for 1-[5-(1-methylimidazol-4-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane is Cn1cnc(-c2nc(N3CCCNCC3)n[nH]2)c1.
What is the InChIKey of 1-[5-(1-methylimidazol-4-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane?
The InChIKey is OGSANBLZTXXBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N7/c1-17-7-9(13-8-17)10-14-11(16-15-10)18-5-2-3-12-4-6-18/h7-8,12H,2-6H2,1H3,(H,14,15,16).
What are the key properties of 1-[5-(1-methylimidazol-4-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane?
1-[5-(1-methylimidazol-4-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane has a molecular weight of 247.31 g/mol, XLogP of 0.00, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-methylimidazol-4-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane is sourced from PubChem (CID 107971927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).