2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b][1,3]oxazepine

C7H11N3O — CID 146312231

IUPAC2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b][1,3]oxazepine
SMILESCc1nc2n(n1)CCCCO2
InChIInChI=1S/C7H11N3O/c1-6-8-7-10(9-6)4-2-3-5-11-7/h2-5H2,1H3
InChIKeyNSQBVXJYYRWXLL-UHFFFAOYSA-N
MW153.19 g/mol
LogP0.76
Rot. Bonds

About 2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b][1,3]oxazepine

2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b][1,3]oxazepine (PubChem CID 146312231) has the molecular formula C7H11N3O and a molecular weight of 153.19 g/mol. Its IUPAC name is 2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b][1,3]oxazepine.

Molecular Properties

Compound Name2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b][1,3]oxazepine
PubChem CID146312231
Molecular FormulaC7H11N3O
Molecular Weight153.19 g/mol
Exact Mass153.09
IUPAC Name2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b][1,3]oxazepine
SMILESCc1nc2n(n1)CCCCO2
InChIInChI=1S/C7H11N3O/c1-6-8-7-10(9-6)4-2-3-5-11-7/h2-5H2,1H3
InChIKeyNSQBVXJYYRWXLL-UHFFFAOYSA-N
XLogP0.76
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.19
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b][1,3]oxazepine?
The IUPAC name of 2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b][1,3]oxazepine (CID 146312231) is 2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b][1,3]oxazepine.
What is the SMILES notation for 2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b][1,3]oxazepine?
The canonical SMILES for 2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b][1,3]oxazepine is Cc1nc2n(n1)CCCCO2.
What is the InChIKey of 2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b][1,3]oxazepine?
The InChIKey is NSQBVXJYYRWXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O/c1-6-8-7-10(9-6)4-2-3-5-11-7/h2-5H2,1H3.
What are the key properties of 2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b][1,3]oxazepine?
2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b][1,3]oxazepine has a molecular weight of 153.19 g/mol, XLogP of 0.76, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b][1,3]oxazepine is sourced from PubChem (CID 146312231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).