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

C12H21N5O — CID 102797210

IUPAC1-[5-(3-methyloxolan-2-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane
SMILESCC1CCOC1c1nc(N2CCCNCC2)n[nH]1
InChIInChI=1S/C12H21N5O/c1-9-3-8-18-10(9)11-14-12(16-15-11)17-6-2-4-13-5-7-17/h9-10,13H,2-8H2,1H3,(H,14,15,16)
InChIKeyMMGJLDSBARDVJB-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.70
Rot. Bonds2

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

1-[5-(3-methyloxolan-2-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane (PubChem CID 102797210) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[5-(3-methyloxolan-2-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-[5-(3-methyloxolan-2-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane
PubChem CID102797210
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name1-[5-(3-methyloxolan-2-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane
SMILESCC1CCOC1c1nc(N2CCCNCC2)n[nH]1
InChIInChI=1S/C12H21N5O/c1-9-3-8-18-10(9)11-14-12(16-15-11)17-6-2-4-13-5-7-17/h9-10,13H,2-8H2,1H3,(H,14,15,16)
InChIKeyMMGJLDSBARDVJB-UHFFFAOYSA-N
XLogP0.70
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-methyloxolan-2-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane?
The IUPAC name of 1-[5-(3-methyloxolan-2-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane (CID 102797210) is 1-[5-(3-methyloxolan-2-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane.
What is the SMILES notation for 1-[5-(3-methyloxolan-2-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane?
The canonical SMILES for 1-[5-(3-methyloxolan-2-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane is CC1CCOC1c1nc(N2CCCNCC2)n[nH]1.
What is the InChIKey of 1-[5-(3-methyloxolan-2-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane?
The InChIKey is MMGJLDSBARDVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c1-9-3-8-18-10(9)11-14-12(16-15-11)17-6-2-4-13-5-7-17/h9-10,13H,2-8H2,1H3,(H,14,15,16).
What are the key properties of 1-[5-(3-methyloxolan-2-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane?
1-[5-(3-methyloxolan-2-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane has a molecular weight of 251.33 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-methyloxolan-2-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane is sourced from PubChem (CID 102797210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).