3-[(3-nitrophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

C18H13N5O3S — CID 86261882

IUPAC3-[(3-nitrophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccccc2)n2c(SCc3cccc([N+](=O)[O-])c3)nnc2[nH]1
InChIInChI=1S/C18H13N5O3S/c24-16-10-15(13-6-2-1-3-7-13)22-17(19-16)20-21-18(22)27-11-12-5-4-8-14(9-12)23(25)26/h1-10H,11H2,(H,19,20,24)
InChIKeyDDCAZUQKVURNDR-UHFFFAOYSA-N
MW379.40 g/mol
LogP3.29
Rot. Bonds5

About 3-[(3-nitrophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

3-[(3-nitrophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 86261882) has the molecular formula C18H13N5O3S and a molecular weight of 379.40 g/mol. Its IUPAC name is 3-[(3-nitrophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(3-nitrophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID86261882
Molecular FormulaC18H13N5O3S
Molecular Weight379.40 g/mol
Exact Mass379.07
IUPAC Name3-[(3-nitrophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccccc2)n2c(SCc3cccc([N+](=O)[O-])c3)nnc2[nH]1
InChIInChI=1S/C18H13N5O3S/c24-16-10-15(13-6-2-1-3-7-13)22-17(19-16)20-21-18(22)27-11-12-5-4-8-14(9-12)23(25)26/h1-10H,11H2,(H,19,20,24)
InChIKeyDDCAZUQKVURNDR-UHFFFAOYSA-N
XLogP3.29
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 53.29
H-Bond Donors ≤ 51
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-(2,3-dimethylphenyl)-2-[(7-oxo-5-phenyl-7,8-dihydro[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)thio]acetamide
CID 135436978
N-(2,5-Dimethylphenyl)-2-({7-oxo-5-phenyl-7H,8H-[1,2,4]triazolo[4,3-A]pyrimidin-3-YL}sulfanyl)acetamide
CID 135436979
N-(4-Ethylphenyl)-2-({7-oxo-5-phenyl-7H,8H-[1,2,4]triazolo[4,3-A]pyrimidin-3-YL}sulfanyl)acetamide
CID 135436980
N-methyl-2-((7-oxo-5-phenyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)thio)-N-phenylacetamide
CID 135436988
2-({7-Oxo-5-phenyl-7H,8H-[1,2,4]triazolo[4,3-A]pyrimidin-3-YL}sulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 135436992
3-(benzylthio)-5-phenyl-[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135436983
3-((3-methylbenzyl)thio)-5-phenyl-[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135436985
N-(2,4-Difluorophenyl)-2-({7-oxo-5-phenyl-7H,8H-[1,2,4]triazolo[4,3-A]pyrimidin-3-YL}sulfanyl)acetamide
CID 135436989
2-(benzylsulfanyl)-5-methyl-7-(4-nitrophenyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 5061411
3-[(4-nitrobenzyl)thio]-5-phenyl[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 86261881
3-((2-methylbenzyl)thio)-5-phenyl-[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135436984
3-((4-methylbenzyl)thio)-5-phenyl-[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135436987

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitrophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 3-[(3-nitrophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 86261882) is 3-[(3-nitrophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 3-[(3-nitrophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 3-[(3-nitrophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is O=c1cc(-c2ccccc2)n2c(SCc3cccc([N+](=O)[O-])c3)nnc2[nH]1.
What is the InChIKey of 3-[(3-nitrophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is DDCAZUQKVURNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O3S/c24-16-10-15(13-6-2-1-3-7-13)22-17(19-16)20-21-18(22)27-11-12-5-4-8-14(9-12)23(25)26/h1-10H,11H2,(H,19,20,24).
What are the key properties of 3-[(3-nitrophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
3-[(3-nitrophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 379.40 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitrophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 86261882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).