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

C12H19N7 — CID 102796987

IUPAC1-[5-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane
SMILESCc1cc(-c2nc(N3CCCNCC3)n[nH]2)n(C)n1
InChIInChI=1S/C12H19N7/c1-9-8-10(18(2)17-9)11-14-12(16-15-11)19-6-3-4-13-5-7-19/h8,13H,3-7H2,1-2H3,(H,14,15,16)
InChIKeyXZVZWEJWBUAESI-UHFFFAOYSA-N
MW261.33 g/mol
LogP0.31
Rot. Bonds2

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

1-[5-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane (PubChem CID 102796987) has the molecular formula C12H19N7 and a molecular weight of 261.33 g/mol. Its IUPAC name is 1-[5-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-[5-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane
PubChem CID102796987
Molecular FormulaC12H19N7
Molecular Weight261.33 g/mol
Exact Mass261.17
IUPAC Name1-[5-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane
SMILESCc1cc(-c2nc(N3CCCNCC3)n[nH]2)n(C)n1
InChIInChI=1S/C12H19N7/c1-9-8-10(18(2)17-9)11-14-12(16-15-11)19-6-3-4-13-5-7-19/h8,13H,3-7H2,1-2H3,(H,14,15,16)
InChIKeyXZVZWEJWBUAESI-UHFFFAOYSA-N
XLogP0.31
TPSA74.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane?
The IUPAC name of 1-[5-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane (CID 102796987) is 1-[5-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane.
What is the SMILES notation for 1-[5-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane?
The canonical SMILES for 1-[5-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane is Cc1cc(-c2nc(N3CCCNCC3)n[nH]2)n(C)n1.
What is the InChIKey of 1-[5-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane?
The InChIKey is XZVZWEJWBUAESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7/c1-9-8-10(18(2)17-9)11-14-12(16-15-11)19-6-3-4-13-5-7-19/h8,13H,3-7H2,1-2H3,(H,14,15,16).
What are the key properties of 1-[5-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane?
1-[5-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane has a molecular weight of 261.33 g/mol, XLogP of 0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane is sourced from PubChem (CID 102796987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).