N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide

C18H14N8O3 — CID 22537094

IUPACN'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
SMILESO=C(Cc1ccccc1)NNc1ncnc(-n2nnc3ccccc32)c1[N+](=O)[O-]
InChIInChI=1S/C18H14N8O3/c27-15(10-12-6-2-1-3-7-12)22-23-17-16(26(28)29)18(20-11-19-17)25-14-9-5-4-8-13(14)21-24-25/h1-9,11H,10H2,(H,22,27)(H,19,20,23)
InChIKeyMZFLJNXLVUVTJW-UHFFFAOYSA-N
MW390.36 g/mol
LogP1.80
Rot. Bonds6

About N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide

N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide (PubChem CID 22537094) has the molecular formula C18H14N8O3 and a molecular weight of 390.36 g/mol. Its IUPAC name is N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide.

Molecular Properties

Compound NameN'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
PubChem CID22537094
Molecular FormulaC18H14N8O3
Molecular Weight390.36 g/mol
Exact Mass390.12
IUPAC NameN'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
SMILESO=C(Cc1ccccc1)NNc1ncnc(-n2nnc3ccccc32)c1[N+](=O)[O-]
InChIInChI=1S/C18H14N8O3/c27-15(10-12-6-2-1-3-7-12)22-23-17-16(26(28)29)18(20-11-19-17)25-14-9-5-4-8-13(14)21-24-25/h1-9,11H,10H2,(H,22,27)(H,19,20,23)
InChIKeyMZFLJNXLVUVTJW-UHFFFAOYSA-N
XLogP1.80
TPSA140.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide
CID 22536893
N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 22537159
N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 22535161
6-(benzotriazol-1-yl)-N-tert-butyl-5-nitropyrimidin-4-amine
CID 23478853
N'-[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide
CID 22536892
6-(benzotriazol-1-yl)-N-(2-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532015
N-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]quinolin-8-amine
CID 22527352
6-(benzotriazol-1-yl)-N-(4-bromo-2-fluorophenyl)-5-nitropyrimidin-4-amine
CID 22537752
N'-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 23490913
N'-[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 23487797
N'-[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 22537071
N'-[6-(diethylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 23488780

Frequently Asked Questions

What is the IUPAC name of N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide?
The IUPAC name of N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide (CID 22537094) is N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide.
What is the SMILES notation for N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide?
The canonical SMILES for N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide is O=C(Cc1ccccc1)NNc1ncnc(-n2nnc3ccccc32)c1[N+](=O)[O-].
What is the InChIKey of N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide?
The InChIKey is MZFLJNXLVUVTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N8O3/c27-15(10-12-6-2-1-3-7-12)22-23-17-16(26(28)29)18(20-11-19-17)25-14-9-5-4-8-13(14)21-24-25/h1-9,11H,10H2,(H,22,27)(H,19,20,23).
What are the key properties of N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide?
N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide has a molecular weight of 390.36 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide is sourced from PubChem (CID 22537094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).