3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C18H25N3O — CID 2120117

IUPAC3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCc1ccc(C(C)C)c(OCc2nnc3n2CCCCC3)c1
InChIInChI=1S/C18H25N3O/c1-13(2)15-9-8-14(3)11-16(15)22-12-18-20-19-17-7-5-4-6-10-21(17)18/h8-9,11,13H,4-7,10,12H2,1-3H3
InChIKeyRGOYZLFWPWJHLQ-UHFFFAOYSA-N
MW299.42 g/mol
LogP4.02
Rot. Bonds4

About 3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 2120117) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is 3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID2120117
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCc1ccc(C(C)C)c(OCc2nnc3n2CCCCC3)c1
InChIInChI=1S/C18H25N3O/c1-13(2)15-9-8-14(3)11-16(15)22-12-18-20-19-17-7-5-4-6-10-21(17)18/h8-9,11,13H,4-7,10,12H2,1-3H3
InChIKeyRGOYZLFWPWJHLQ-UHFFFAOYSA-N
XLogP4.02
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine with MolForge

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Related Compounds

3-(phenoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 3720205
3-[(2-phenylphenoxy)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole;hydrobromide
CID 16196084
3-[(4-chloro-2-methylphenoxy)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine
CID 2414970
4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethoxy)benzonitrile
CID 2415230
3-[(3-methylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2120112
6-methoxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)chromen-2-imine
CID 4123478
10-Hexoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
CID 46837453
10-Heptoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
CID 46837454
10-Octoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
CID 46837455
10-[(4-Methylphenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
CID 46837721
3-[(2-fluorophenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2349002
3-[(2-phenylphenoxy)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 2373259

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 2120117) is 3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is Cc1ccc(C(C)C)c(OCc2nnc3n2CCCCC3)c1.
What is the InChIKey of 3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is RGOYZLFWPWJHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O/c1-13(2)15-9-8-14(3)11-16(15)22-12-18-20-19-17-7-5-4-6-10-21(17)18/h8-9,11,13H,4-7,10,12H2,1-3H3.
What are the key properties of 3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 299.42 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 2120117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).