2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine

C18H12N6O2S — CID 133467870

IUPAC2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine
SMILESO=[N+]([O-])c1cnc(Sc2nnc(-c3ccccc3)n2-c2ccccc2)nc1
InChIInChI=1S/C18H12N6O2S/c25-24(26)15-11-19-17(20-12-15)27-18-22-21-16(13-7-3-1-4-8-13)23(18)14-9-5-2-6-10-14/h1-12H
InChIKeyCIORGRXZRNXPAV-UHFFFAOYSA-N
MW376.40 g/mol
LogP3.78
Rot. Bonds5

About 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine (PubChem CID 133467870) has the molecular formula C18H12N6O2S and a molecular weight of 376.40 g/mol. Its IUPAC name is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine.

Molecular Properties

Compound Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine
PubChem CID133467870
Molecular FormulaC18H12N6O2S
Molecular Weight376.40 g/mol
Exact Mass376.07
IUPAC Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine
SMILESO=[N+]([O-])c1cnc(Sc2nnc(-c3ccccc3)n2-c2ccccc2)nc1
InChIInChI=1S/C18H12N6O2S/c25-24(26)15-11-19-17(20-12-15)27-18-22-21-16(13-7-3-1-4-8-13)23(18)14-9-5-2-6-10-14/h1-12H
InChIKeyCIORGRXZRNXPAV-UHFFFAOYSA-N
XLogP3.78
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 53.78
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

2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyrimidine
CID 133467834
2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyrimidine
CID 133467796
2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-5-nitropyrimidine
CID 133467455
2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 42902350
methyl 2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1129172
2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 21371259
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 3640775
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine
CID 133467749
2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 2940953
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
CID 2363405
3-ethylsulfanyl-4,5-diphenyl-1,2,4-triazole
CID 893283
4-(3,4-dichlorophenyl)-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 155559145

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine?
The IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine (CID 133467870) is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine.
What is the SMILES notation for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine?
The canonical SMILES for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine is O=[N+]([O-])c1cnc(Sc2nnc(-c3ccccc3)n2-c2ccccc2)nc1.
What is the InChIKey of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine?
The InChIKey is CIORGRXZRNXPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N6O2S/c25-24(26)15-11-19-17(20-12-15)27-18-22-21-16(13-7-3-1-4-8-13)23(18)14-9-5-2-6-10-14/h1-12H.
What are the key properties of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine?
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine has a molecular weight of 376.40 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine is sourced from PubChem (CID 133467870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).