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

C13H11N5O3S — CID 155559950

IUPAC5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(SCc3cccc([N+](=O)[O-])c3)nc2n1
InChIInChI=1S/C13H11N5O3S/c1-8-5-11(19)17-12(14-8)15-13(16-17)22-7-9-3-2-4-10(6-9)18(20)21/h2-6H,7H2,1H3,(H,14,15,16)
InChIKeyXZGHBUBWVBSIGX-UHFFFAOYSA-N
MW317.33 g/mol
LogP1.93
Rot. Bonds4

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

5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 155559950) has the molecular formula C13H11N5O3S and a molecular weight of 317.33 g/mol. Its IUPAC name is 5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID155559950
Molecular FormulaC13H11N5O3S
Molecular Weight317.33 g/mol
Exact Mass317.06
IUPAC Name5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(SCc3cccc([N+](=O)[O-])c3)nc2n1
InChIInChI=1S/C13H11N5O3S/c1-8-5-11(19)17-12(14-8)15-13(16-17)22-7-9-3-2-4-10(6-9)18(20)21/h2-6H,7H2,1H3,(H,14,15,16)
InChIKeyXZGHBUBWVBSIGX-UHFFFAOYSA-N
XLogP1.93
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 51.93
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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 155559950) is 5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1cc(=O)n2[nH]c(SCc3cccc([N+](=O)[O-])c3)nc2n1.
What is the InChIKey of 5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is XZGHBUBWVBSIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O3S/c1-8-5-11(19)17-12(14-8)15-13(16-17)22-7-9-3-2-4-10(6-9)18(20)21/h2-6H,7H2,1H3,(H,14,15,16).
What are the key properties of 5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 317.33 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 155559950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).