6-(4-bromophenyl)-N-(3-phenylpropyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide

C21H21BrN4O2 — CID 87053955

IUPAC6-(4-bromophenyl)-N-(3-phenylpropyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
SMILESO=C(NCCCc1ccccc1)c1nnn2c1COC(c1ccc(Br)cc1)C2
InChIInChI=1S/C21H21BrN4O2/c22-17-10-8-16(9-11-17)19-13-26-18(14-28-19)20(24-25-26)21(27)23-12-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-11,19H,4,7,12-14H2,(H,23,27)
InChIKeyPZJGFXYIJMWQLO-UHFFFAOYSA-N
MW441.33 g/mol
LogP3.67
Rot. Bonds6

About 6-(4-bromophenyl)-N-(3-phenylpropyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide

6-(4-bromophenyl)-N-(3-phenylpropyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide (PubChem CID 87053955) has the molecular formula C21H21BrN4O2 and a molecular weight of 441.33 g/mol. Its IUPAC name is 6-(4-bromophenyl)-N-(3-phenylpropyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide.

Molecular Properties

Compound Name6-(4-bromophenyl)-N-(3-phenylpropyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
PubChem CID87053955
Molecular FormulaC21H21BrN4O2
Molecular Weight441.33 g/mol
Exact Mass440.08
IUPAC Name6-(4-bromophenyl)-N-(3-phenylpropyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
SMILESO=C(NCCCc1ccccc1)c1nnn2c1COC(c1ccc(Br)cc1)C2
InChIInChI=1S/C21H21BrN4O2/c22-17-10-8-16(9-11-17)19-13-26-18(14-28-19)20(24-25-26)21(27)23-12-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-11,19H,4,7,12-14H2,(H,23,27)
InChIKeyPZJGFXYIJMWQLO-UHFFFAOYSA-N
XLogP3.67
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(6R)-6-phenyl-N-(3-pyrazol-1-ylpropyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125126393
(6S)-N-[(3-bromophenyl)methyl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125127746
(6R)-N-[(3-bromophenyl)methyl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125127745
N-[(4-fluorophenyl)methyl]-6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 91893712
(6R)-N-[(3-fluorophenyl)methyl]-6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125126077
6-(4-fluorophenyl)-N-(2-pyridin-2-ylethyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 91893771
6-(4-methoxyphenyl)-N-(2-pyridin-4-ylethyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 91893836
6-(4-fluorophenyl)-N-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 91893742
(6R)-6-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125128423
(6R)-N-(4-bromophenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125127284
(6R)-6-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125127930
(6R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125127272

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-N-(3-phenylpropyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide?
The IUPAC name of 6-(4-bromophenyl)-N-(3-phenylpropyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide (CID 87053955) is 6-(4-bromophenyl)-N-(3-phenylpropyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide.
What is the SMILES notation for 6-(4-bromophenyl)-N-(3-phenylpropyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide?
The canonical SMILES for 6-(4-bromophenyl)-N-(3-phenylpropyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide is O=C(NCCCc1ccccc1)c1nnn2c1COC(c1ccc(Br)cc1)C2.
What is the InChIKey of 6-(4-bromophenyl)-N-(3-phenylpropyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide?
The InChIKey is PZJGFXYIJMWQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O2/c22-17-10-8-16(9-11-17)19-13-26-18(14-28-19)20(24-25-26)21(27)23-12-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-11,19H,4,7,12-14H2,(H,23,27).
What are the key properties of 6-(4-bromophenyl)-N-(3-phenylpropyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide?
6-(4-bromophenyl)-N-(3-phenylpropyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide has a molecular weight of 441.33 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-N-(3-phenylpropyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide is sourced from PubChem (CID 87053955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).