6-bromo-4-(phenylmethoxymethyl)-2-(2-pyrazol-1-ylethyl)-1,2,4-triazine-3,5-dione;2-(2-pyrazol-1-ylethyl)-1,2,4-triazinane-3,5,6-trione

C24H25BrN10O6 — CID 90036357

IUPAC6-bromo-4-(phenylmethoxymethyl)-2-(2-pyrazol-1-ylethyl)-1,2,4-triazine-3,5-dione;2-(2-pyrazol-1-ylethyl)-1,2,4-triazinane-3,5,6-trione
SMILESO=c1[nH]c(=O)n(CCn2cccn2)[nH]c1=O.O=c1c(Br)nn(CCn2cccn2)c(=O)n1COCc1ccccc1
InChIInChI=1S/C16H16BrN5O3.C8H9N5O3/c17-14-15(23)21(12-25-11-13-5-2-1-3-6-13)16(24)22(19-14)10-9-20-8-4-7-18-20;14-6-7(15)11-13(8(16)10-6)5-4-12-3-1-2-9-12/h1-8H,9-12H2;1-3H,4-5H2,(H,11,15)(H,10,14,16)
InChIKeyAXJBHGWNHWJIKK-UHFFFAOYSA-N
MW629.43 g/mol
LogP-0.64
Rot. Bonds10

About 6-bromo-4-(phenylmethoxymethyl)-2-(2-pyrazol-1-ylethyl)-1,2,4-triazine-3,5-dione;2-(2-pyrazol-1-ylethyl)-1,2,4-triazinane-3,5,6-trione

6-bromo-4-(phenylmethoxymethyl)-2-(2-pyrazol-1-ylethyl)-1,2,4-triazine-3,5-dione;2-(2-pyrazol-1-ylethyl)-1,2,4-triazinane-3,5,6-trione (PubChem CID 90036357) has the molecular formula C24H25BrN10O6 and a molecular weight of 629.43 g/mol. Its IUPAC name is 6-bromo-4-(phenylmethoxymethyl)-2-(2-pyrazol-1-ylethyl)-1,2,4-triazine-3,5-dione;2-(2-pyrazol-1-ylethyl)-1,2,4-triazinane-3,5,6-trione.

Molecular Properties

Compound Name6-bromo-4-(phenylmethoxymethyl)-2-(2-pyrazol-1-ylethyl)-1,2,4-triazine-3,5-dione;2-(2-pyrazol-1-ylethyl)-1,2,4-triazinane-3,5,6-trione
PubChem CID90036357
Molecular FormulaC24H25BrN10O6
Molecular Weight629.43 g/mol
Exact Mass628.11
IUPAC Name6-bromo-4-(phenylmethoxymethyl)-2-(2-pyrazol-1-ylethyl)-1,2,4-triazine-3,5-dione;2-(2-pyrazol-1-ylethyl)-1,2,4-triazinane-3,5,6-trione
SMILESO=c1[nH]c(=O)n(CCn2cccn2)[nH]c1=O.O=c1c(Br)nn(CCn2cccn2)c(=O)n1COCc1ccccc1
InChIInChI=1S/C16H16BrN5O3.C8H9N5O3/c17-14-15(23)21(12-25-11-13-5-2-1-3-6-13)16(24)22(19-14)10-9-20-8-4-7-18-20;14-6-7(15)11-13(8(16)10-6)5-4-12-3-1-2-9-12/h1-8H,9-12H2;1-3H,4-5H2,(H,11,15)(H,10,14,16)
InChIKeyAXJBHGWNHWJIKK-UHFFFAOYSA-N
XLogP-0.64
TPSA189.48 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.43
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(phenylmethoxymethyl)-2-(2-pyrazol-1-ylethyl)-1,2,4-triazine-3,5-dione;2-(2-pyrazol-1-ylethyl)-1,2,4-triazinane-3,5,6-trione?
The IUPAC name of 6-bromo-4-(phenylmethoxymethyl)-2-(2-pyrazol-1-ylethyl)-1,2,4-triazine-3,5-dione;2-(2-pyrazol-1-ylethyl)-1,2,4-triazinane-3,5,6-trione (CID 90036357) is 6-bromo-4-(phenylmethoxymethyl)-2-(2-pyrazol-1-ylethyl)-1,2,4-triazine-3,5-dione;2-(2-pyrazol-1-ylethyl)-1,2,4-triazinane-3,5,6-trione.
What is the SMILES notation for 6-bromo-4-(phenylmethoxymethyl)-2-(2-pyrazol-1-ylethyl)-1,2,4-triazine-3,5-dione;2-(2-pyrazol-1-ylethyl)-1,2,4-triazinane-3,5,6-trione?
The canonical SMILES for 6-bromo-4-(phenylmethoxymethyl)-2-(2-pyrazol-1-ylethyl)-1,2,4-triazine-3,5-dione;2-(2-pyrazol-1-ylethyl)-1,2,4-triazinane-3,5,6-trione is O=c1[nH]c(=O)n(CCn2cccn2)[nH]c1=O.O=c1c(Br)nn(CCn2cccn2)c(=O)n1COCc1ccccc1.
What is the InChIKey of 6-bromo-4-(phenylmethoxymethyl)-2-(2-pyrazol-1-ylethyl)-1,2,4-triazine-3,5-dione;2-(2-pyrazol-1-ylethyl)-1,2,4-triazinane-3,5,6-trione?
The InChIKey is AXJBHGWNHWJIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN5O3.C8H9N5O3/c17-14-15(23)21(12-25-11-13-5-2-1-3-6-13)16(24)22(19-14)10-9-20-8-4-7-18-20;14-6-7(15)11-13(8(16)10-6)5-4-12-3-1-2-9-12/h1-8H,9-12H2;1-3H,4-5H2,(H,11,15)(H,10,14,16).
What are the key properties of 6-bromo-4-(phenylmethoxymethyl)-2-(2-pyrazol-1-ylethyl)-1,2,4-triazine-3,5-dione;2-(2-pyrazol-1-ylethyl)-1,2,4-triazinane-3,5,6-trione?
6-bromo-4-(phenylmethoxymethyl)-2-(2-pyrazol-1-ylethyl)-1,2,4-triazine-3,5-dione;2-(2-pyrazol-1-ylethyl)-1,2,4-triazinane-3,5,6-trione has a molecular weight of 629.43 g/mol, XLogP of -0.64, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(phenylmethoxymethyl)-2-(2-pyrazol-1-ylethyl)-1,2,4-triazine-3,5-dione;2-(2-pyrazol-1-ylethyl)-1,2,4-triazinane-3,5,6-trione is sourced from PubChem (CID 90036357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).