1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]benzotriazole

C16H9ClN6O2S — CID 23488648

IUPAC1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]benzotriazole
SMILESO=[N+]([O-])c1c(Sc2ccc(Cl)cc2)ncnc1-n1nnc2ccccc21
InChIInChI=1S/C16H9ClN6O2S/c17-10-5-7-11(8-6-10)26-16-14(23(24)25)15(18-9-19-16)22-13-4-2-1-3-12(13)20-21-22/h1-9H
InChIKeyGYALXDWYADZNPT-UHFFFAOYSA-N
MW384.81 g/mol
LogP3.92
Rot. Bonds4

About 1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]benzotriazole

1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]benzotriazole (PubChem CID 23488648) has the molecular formula C16H9ClN6O2S and a molecular weight of 384.81 g/mol. Its IUPAC name is 1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]benzotriazole.

Molecular Properties

Compound Name1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]benzotriazole
PubChem CID23488648
Molecular FormulaC16H9ClN6O2S
Molecular Weight384.81 g/mol
Exact Mass384.02
IUPAC Name1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]benzotriazole
SMILESO=[N+]([O-])c1c(Sc2ccc(Cl)cc2)ncnc1-n1nnc2ccccc21
InChIInChI=1S/C16H9ClN6O2S/c17-10-5-7-11(8-6-10)26-16-14(23(24)25)15(18-9-19-16)22-13-4-2-1-3-12(13)20-21-22/h1-9H
InChIKeyGYALXDWYADZNPT-UHFFFAOYSA-N
XLogP3.92
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.81
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

1-(6-ethoxy-5-nitropyrimidin-4-yl)benzotriazole
CID 22537286
2-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 23488527
1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]azepane
CID 23488461
1-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzimidazole
CID 22534110
6-(benzotriazol-1-yl)-N-tert-butyl-5-nitropyrimidin-4-amine
CID 23478853
1-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]benzotriazole
CID 23490239
1-(6-imidazol-1-yl-5-nitropyrimidin-4-yl)benzotriazole
CID 22539213
1-[6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-yl]benzotriazole
CID 23481888
N-tert-butyl-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 23478660
1-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-3,4-dihydro-2H-quinoline
CID 22531526
4-(4-chlorophenyl)sulfanyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 23488613
6-(benzotriazol-1-yl)-N-(2-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532015

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]benzotriazole?
The IUPAC name of 1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]benzotriazole (CID 23488648) is 1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]benzotriazole.
What is the SMILES notation for 1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]benzotriazole?
The canonical SMILES for 1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]benzotriazole is O=[N+]([O-])c1c(Sc2ccc(Cl)cc2)ncnc1-n1nnc2ccccc21.
What is the InChIKey of 1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]benzotriazole?
The InChIKey is GYALXDWYADZNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN6O2S/c17-10-5-7-11(8-6-10)26-16-14(23(24)25)15(18-9-19-16)22-13-4-2-1-3-12(13)20-21-22/h1-9H.
What are the key properties of 1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]benzotriazole?
1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]benzotriazole has a molecular weight of 384.81 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]benzotriazole is sourced from PubChem (CID 23488648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).