N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-2H-benzotriazole-5-carbohydrazide

C16H15BrN8O — CID 46915067

IUPACN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-2H-benzotriazole-5-carbohydrazide
SMILESCC(C)CN(NC(=O)c1ccc2n[nH]nc2c1)c1nc(C#N)ncc1Br
InChIInChI=1S/C16H15BrN8O/c1-9(2)8-25(15-11(17)7-19-14(6-18)20-15)23-16(26)10-3-4-12-13(5-10)22-24-21-12/h3-5,7,9H,8H2,1-2H3,(H,23,26)(H,21,22,24)
InChIKeyORZPWEJZAWRRPM-UHFFFAOYSA-N
MW415.26 g/mol
LogP2.19
Rot. Bonds5

About N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-2H-benzotriazole-5-carbohydrazide

N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-2H-benzotriazole-5-carbohydrazide (PubChem CID 46915067) has the molecular formula C16H15BrN8O and a molecular weight of 415.26 g/mol. Its IUPAC name is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-2H-benzotriazole-5-carbohydrazide.

Molecular Properties

Compound NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-2H-benzotriazole-5-carbohydrazide
PubChem CID46915067
Molecular FormulaC16H15BrN8O
Molecular Weight415.26 g/mol
Exact Mass414.06
IUPAC NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-2H-benzotriazole-5-carbohydrazide
SMILESCC(C)CN(NC(=O)c1ccc2n[nH]nc2c1)c1nc(C#N)ncc1Br
InChIInChI=1S/C16H15BrN8O/c1-9(2)8-25(15-11(17)7-19-14(6-18)20-15)23-16(26)10-3-4-12-13(5-10)22-24-21-12/h3-5,7,9H,8H2,1-2H3,(H,23,26)(H,21,22,24)
InChIKeyORZPWEJZAWRRPM-UHFFFAOYSA-N
XLogP2.19
TPSA123.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.26
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-2H-benzotriazole-5-carbohydrazide?
The IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-2H-benzotriazole-5-carbohydrazide (CID 46915067) is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-2H-benzotriazole-5-carbohydrazide.
What is the SMILES notation for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-2H-benzotriazole-5-carbohydrazide?
The canonical SMILES for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-2H-benzotriazole-5-carbohydrazide is CC(C)CN(NC(=O)c1ccc2n[nH]nc2c1)c1nc(C#N)ncc1Br.
What is the InChIKey of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-2H-benzotriazole-5-carbohydrazide?
The InChIKey is ORZPWEJZAWRRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN8O/c1-9(2)8-25(15-11(17)7-19-14(6-18)20-15)23-16(26)10-3-4-12-13(5-10)22-24-21-12/h3-5,7,9H,8H2,1-2H3,(H,23,26)(H,21,22,24).
What are the key properties of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-2H-benzotriazole-5-carbohydrazide?
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-2H-benzotriazole-5-carbohydrazide has a molecular weight of 415.26 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-2H-benzotriazole-5-carbohydrazide is sourced from PubChem (CID 46915067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).