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

C18H14N8O3 — CID 22535161

IUPACN'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
SMILESCc1ccc(C(=O)NNc2ncnc(-n3nnc4ccccc43)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H14N8O3/c1-11-6-8-12(9-7-11)18(27)23-22-16-15(26(28)29)17(20-10-19-16)25-14-5-3-2-4-13(14)21-24-25/h2-10H,1H3,(H,23,27)(H,19,20,22)
InChIKeyKLFLNGQKEDWJNA-UHFFFAOYSA-N
MW390.36 g/mol
LogP2.18
Rot. Bonds5

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

N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide (PubChem CID 22535161) 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]-4-methylbenzohydrazide.

Molecular Properties

Compound NameN'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
PubChem CID22535161
Molecular FormulaC18H14N8O3
Molecular Weight390.36 g/mol
Exact Mass390.12
IUPAC NameN'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
SMILESCc1ccc(C(=O)NNc2ncnc(-n3nnc4ccccc43)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H14N8O3/c1-11-6-8-12(9-7-11)18(27)23-22-16-15(26(28)29)17(20-10-19-16)25-14-5-3-2-4-13(14)21-24-25/h2-10H,1H3,(H,23,27)(H,19,20,22)
InChIKeyKLFLNGQKEDWJNA-UHFFFAOYSA-N
XLogP2.18
TPSA140.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 52.18
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-phenylacetohydrazide
CID 22537094
N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 22537159
N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide
CID 22536893
6-(benzotriazol-1-yl)-N-tert-butyl-5-nitropyrimidin-4-amine
CID 23478853
6-(benzotriazol-1-yl)-N-(2-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532015
N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzohydrazide
CID 22531806
N'-[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535069
N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 22535126
4-methyl-N'-[5-nitro-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535099
N'-[6-[2-(4-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 22535088
N'-[5-amino-6-(benzotriazol-1-yl)pyrimidin-4-yl]-2-methylbenzohydrazide
CID 19150956
4-methyl-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22535108

Frequently Asked Questions

What is the IUPAC name of N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide?
The IUPAC name of N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide (CID 22535161) is N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide.
What is the SMILES notation for N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide?
The canonical SMILES for N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide is Cc1ccc(C(=O)NNc2ncnc(-n3nnc4ccccc43)c2[N+](=O)[O-])cc1.
What is the InChIKey of N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide?
The InChIKey is KLFLNGQKEDWJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N8O3/c1-11-6-8-12(9-7-11)18(27)23-22-16-15(26(28)29)17(20-10-19-16)25-14-5-3-2-4-13(14)21-24-25/h2-10H,1H3,(H,23,27)(H,19,20,22).
What are the key properties of N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide?
N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide has a molecular weight of 390.36 g/mol, XLogP of 2.18, 5 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]-4-methylbenzohydrazide is sourced from PubChem (CID 22535161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).