2-[4-[(2-methyl-4-nitroimidazol-1-yl)methyl]phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine

C18H20N6O2 — CID 16723977

IUPAC2-[4-[(2-methyl-4-nitroimidazol-1-yl)methyl]phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine
SMILESCc1nc([N+](=O)[O-])cn1Cc1ccc(-c2nc3n(n2)CCCCC3)cc1
InChIInChI=1S/C18H20N6O2/c1-13-19-17(24(25)26)12-22(13)11-14-6-8-15(9-7-14)18-20-16-5-3-2-4-10-23(16)21-18/h6-9,12H,2-5,10-11H2,1H3
InChIKeyUFVBNPGGLWOJSU-UHFFFAOYSA-N
MW352.40 g/mol
LogP3.13
Rot. Bonds4

About 2-[4-[(2-methyl-4-nitroimidazol-1-yl)methyl]phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine

2-[4-[(2-methyl-4-nitroimidazol-1-yl)methyl]phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine (PubChem CID 16723977) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is 2-[4-[(2-methyl-4-nitroimidazol-1-yl)methyl]phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine.

Molecular Properties

Compound Name2-[4-[(2-methyl-4-nitroimidazol-1-yl)methyl]phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine
PubChem CID16723977
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Name2-[4-[(2-methyl-4-nitroimidazol-1-yl)methyl]phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine
SMILESCc1nc([N+](=O)[O-])cn1Cc1ccc(-c2nc3n(n2)CCCCC3)cc1
InChIInChI=1S/C18H20N6O2/c1-13-19-17(24(25)26)12-22(13)11-14-6-8-15(9-7-14)18-20-16-5-3-2-4-10-23(16)21-18/h6-9,12H,2-5,10-11H2,1H3
InChIKeyUFVBNPGGLWOJSU-UHFFFAOYSA-N
XLogP3.13
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-[(2-methyl-4-nitroimidazol-1-yl)methyl]phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine with MolForge

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Related Compounds

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1-[(2R)-2-ethylpiperidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone
CID 95161813
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methyl-4-nitroimidazol-1-yl)methyl]phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine?
The IUPAC name of 2-[4-[(2-methyl-4-nitroimidazol-1-yl)methyl]phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine (CID 16723977) is 2-[4-[(2-methyl-4-nitroimidazol-1-yl)methyl]phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine.
What is the SMILES notation for 2-[4-[(2-methyl-4-nitroimidazol-1-yl)methyl]phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine?
The canonical SMILES for 2-[4-[(2-methyl-4-nitroimidazol-1-yl)methyl]phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine is Cc1nc([N+](=O)[O-])cn1Cc1ccc(-c2nc3n(n2)CCCCC3)cc1.
What is the InChIKey of 2-[4-[(2-methyl-4-nitroimidazol-1-yl)methyl]phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine?
The InChIKey is UFVBNPGGLWOJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2/c1-13-19-17(24(25)26)12-22(13)11-14-6-8-15(9-7-14)18-20-16-5-3-2-4-10-23(16)21-18/h6-9,12H,2-5,10-11H2,1H3.
What are the key properties of 2-[4-[(2-methyl-4-nitroimidazol-1-yl)methyl]phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine?
2-[4-[(2-methyl-4-nitroimidazol-1-yl)methyl]phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine has a molecular weight of 352.40 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methyl-4-nitroimidazol-1-yl)methyl]phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine is sourced from PubChem (CID 16723977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).