3-[4-(tetrazol-1-yl)phenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine

C13H13N7O — CID 166241817

IUPAC3-[4-(tetrazol-1-yl)phenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine
SMILESc1cc(-n2cnnn2)ccc1-c1nnc2n1CCOCC2
InChIInChI=1S/C13H13N7O/c1-3-11(20-9-14-17-18-20)4-2-10(1)13-16-15-12-5-7-21-8-6-19(12)13/h1-4,9H,5-8H2
InChIKeyJMNRRLZSZQWQAF-UHFFFAOYSA-N
MW283.29 g/mol
LogP0.49
Rot. Bonds2

About 3-[4-(tetrazol-1-yl)phenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine

3-[4-(tetrazol-1-yl)phenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine (PubChem CID 166241817) has the molecular formula C13H13N7O and a molecular weight of 283.29 g/mol. Its IUPAC name is 3-[4-(tetrazol-1-yl)phenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine.

Molecular Properties

Compound Name3-[4-(tetrazol-1-yl)phenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine
PubChem CID166241817
Molecular FormulaC13H13N7O
Molecular Weight283.29 g/mol
Exact Mass283.12
IUPAC Name3-[4-(tetrazol-1-yl)phenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine
SMILESc1cc(-n2cnnn2)ccc1-c1nnc2n1CCOCC2
InChIInChI=1S/C13H13N7O/c1-3-11(20-9-14-17-18-20)4-2-10(1)13-16-15-12-5-7-21-8-6-19(12)13/h1-4,9H,5-8H2
InChIKeyJMNRRLZSZQWQAF-UHFFFAOYSA-N
XLogP0.49
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(tetrazol-1-yl)phenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine?
The IUPAC name of 3-[4-(tetrazol-1-yl)phenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine (CID 166241817) is 3-[4-(tetrazol-1-yl)phenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine.
What is the SMILES notation for 3-[4-(tetrazol-1-yl)phenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine?
The canonical SMILES for 3-[4-(tetrazol-1-yl)phenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine is c1cc(-n2cnnn2)ccc1-c1nnc2n1CCOCC2.
What is the InChIKey of 3-[4-(tetrazol-1-yl)phenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine?
The InChIKey is JMNRRLZSZQWQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N7O/c1-3-11(20-9-14-17-18-20)4-2-10(1)13-16-15-12-5-7-21-8-6-19(12)13/h1-4,9H,5-8H2.
What are the key properties of 3-[4-(tetrazol-1-yl)phenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine?
3-[4-(tetrazol-1-yl)phenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine has a molecular weight of 283.29 g/mol, XLogP of 0.49, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(tetrazol-1-yl)phenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine is sourced from PubChem (CID 166241817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).