3-chloro-N'-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzohydrazide

C17H12ClN5O3S — CID 22534036

IUPAC3-chloro-N'-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzohydrazide
SMILESO=C(NNc1ncnc(Sc2ccccc2)c1[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C17H12ClN5O3S/c18-12-6-4-5-11(9-12)16(24)22-21-15-14(23(25)26)17(20-10-19-15)27-13-7-2-1-3-8-13/h1-10H,(H,22,24)(H,19,20,21)
InChIKeyWMVISBIXOWMOBA-UHFFFAOYSA-N
MW401.84 g/mol
LogP3.95
Rot. Bonds6

About 3-chloro-N'-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzohydrazide

3-chloro-N'-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzohydrazide (PubChem CID 22534036) has the molecular formula C17H12ClN5O3S and a molecular weight of 401.84 g/mol. Its IUPAC name is 3-chloro-N'-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzohydrazide.

Molecular Properties

Compound Name3-chloro-N'-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzohydrazide
PubChem CID22534036
Molecular FormulaC17H12ClN5O3S
Molecular Weight401.84 g/mol
Exact Mass401.03
IUPAC Name3-chloro-N'-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzohydrazide
SMILESO=C(NNc1ncnc(Sc2ccccc2)c1[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C17H12ClN5O3S/c18-12-6-4-5-11(9-12)16(24)22-21-15-14(23(25)26)17(20-10-19-15)27-13-7-2-1-3-8-13/h1-10H,(H,22,24)(H,19,20,21)
InChIKeyWMVISBIXOWMOBA-UHFFFAOYSA-N
XLogP3.95
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.84
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[2-(4-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22535440
3-chloro-N'-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]benzohydrazide
CID 22528270
3-chloro-N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23488377
N'-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)furan-2-carbohydrazide
CID 22534044
3-chloro-N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22526838
3-chloro-N'-[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533304
3-chloro-N'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533195
N'-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22536219
N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22530803
3-chloro-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479018
3-chloro-N'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23494514
3-chloro-N'-[6-(5-chloro-2-methoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23484692

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzohydrazide?
The IUPAC name of 3-chloro-N'-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzohydrazide (CID 22534036) is 3-chloro-N'-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzohydrazide.
What is the SMILES notation for 3-chloro-N'-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzohydrazide?
The canonical SMILES for 3-chloro-N'-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzohydrazide is O=C(NNc1ncnc(Sc2ccccc2)c1[N+](=O)[O-])c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N'-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzohydrazide?
The InChIKey is WMVISBIXOWMOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5O3S/c18-12-6-4-5-11(9-12)16(24)22-21-15-14(23(25)26)17(20-10-19-15)27-13-7-2-1-3-8-13/h1-10H,(H,22,24)(H,19,20,21).
What are the key properties of 3-chloro-N'-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzohydrazide?
3-chloro-N'-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzohydrazide has a molecular weight of 401.84 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzohydrazide is sourced from PubChem (CID 22534036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).