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

C13H11N5O3S — CID 146832100

IUPAC5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(SCc3ccc([N+](=O)[O-])cc3)nc2n1
InChIInChI=1S/C13H11N5O3S/c1-8-6-11(19)17-12(14-8)15-13(16-17)22-7-9-2-4-10(5-3-9)18(20)21/h2-6H,7H2,1H3,(H,14,15,16)
InChIKeySEKBRVIHGSJFOQ-UHFFFAOYSA-N
MW317.33 g/mol
LogP1.93
Rot. Bonds4

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

5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 146832100) has the molecular formula C13H11N5O3S and a molecular weight of 317.33 g/mol. Its IUPAC name is 5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID146832100
Molecular FormulaC13H11N5O3S
Molecular Weight317.33 g/mol
Exact Mass317.06
IUPAC Name5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(SCc3ccc([N+](=O)[O-])cc3)nc2n1
InChIInChI=1S/C13H11N5O3S/c1-8-6-11(19)17-12(14-8)15-13(16-17)22-7-9-2-4-10(5-3-9)18(20)21/h2-6H,7H2,1H3,(H,14,15,16)
InChIKeySEKBRVIHGSJFOQ-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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Related Compounds

3-Methyl-2-[(4-nitrophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7197576
5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 155559950
5-Methyl-2-[(2-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
CID 60166482
4-[(4-nitrophenyl)methyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402762
5-methyl-4-[(4-nitrophenyl)methyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402770
2-methyl-5-(4-nitrophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 177376169
6-amino-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-4-one
CID 135399130
5-Hydroxy-3-(4-nitrophenyl)pyrazole-1-carboxamidine
CID 74767413
6-methyl-2-[(4-nitrobenzyl)thio]pyrimidin-4(3H)-one
CID 135476048
3-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785608
2-((4-nitrobenzyl)thio)-6-(trifluoromethyl)pyrimidin-4(3H)-one
CID 135561702
2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 136288420

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 146832100) is 5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1cc(=O)n2[nH]c(SCc3ccc([N+](=O)[O-])cc3)nc2n1.
What is the InChIKey of 5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is SEKBRVIHGSJFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O3S/c1-8-6-11(19)17-12(14-8)15-13(16-17)22-7-9-2-4-10(5-3-9)18(20)21/h2-6H,7H2,1H3,(H,14,15,16).
What are the key properties of 5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-methyl-2-[(4-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-[(4-nitrophenyl)methylsulfanyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 146832100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).