3-(4-nitrophenyl)-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-1,2,4-oxadiazole

C14H9N7O3S — CID 46481822

IUPAC3-(4-nitrophenyl)-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2noc(CSc3nc4ncccn4n3)n2)cc1
InChIInChI=1S/C14H9N7O3S/c22-21(23)10-4-2-9(3-5-10)12-16-11(24-19-12)8-25-14-17-13-15-6-1-7-20(13)18-14/h1-7H,8H2
InChIKeyNMLGYCMYERFEPR-UHFFFAOYSA-N
MW355.34 g/mol
LogP2.37
Rot. Bonds5

About 3-(4-nitrophenyl)-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-1,2,4-oxadiazole

3-(4-nitrophenyl)-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-1,2,4-oxadiazole (PubChem CID 46481822) has the molecular formula C14H9N7O3S and a molecular weight of 355.34 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-nitrophenyl)-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
PubChem CID46481822
Molecular FormulaC14H9N7O3S
Molecular Weight355.34 g/mol
Exact Mass355.05
IUPAC Name3-(4-nitrophenyl)-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2noc(CSc3nc4ncccn4n3)n2)cc1
InChIInChI=1S/C14H9N7O3S/c22-21(23)10-4-2-9(3-5-10)12-16-11(24-19-12)8-25-14-17-13-15-6-1-7-20(13)18-14/h1-7H,8H2
InChIKeyNMLGYCMYERFEPR-UHFFFAOYSA-N
XLogP2.37
TPSA125.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[(5-nitro-2-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 16618002
3-(4-chlorophenyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 8512032
5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 139073448
5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 55733368
3-(4-nitrophenyl)-5-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 55733191
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19657979
3-(4-nitrophenyl)-5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 55772013
5-(imidazo[1,5-a]pyridin-3-ylsulfanylmethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 39066638
5-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 46481864
3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole
CID 596524
3-(4-methylphenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 974907
3-(4-methylphenyl)-5-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 46482340

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(4-nitrophenyl)-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-1,2,4-oxadiazole (CID 46481822) is 3-(4-nitrophenyl)-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-nitrophenyl)-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-nitrophenyl)-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-1,2,4-oxadiazole is O=[N+]([O-])c1ccc(-c2noc(CSc3nc4ncccn4n3)n2)cc1.
What is the InChIKey of 3-(4-nitrophenyl)-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-1,2,4-oxadiazole?
The InChIKey is NMLGYCMYERFEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N7O3S/c22-21(23)10-4-2-9(3-5-10)12-16-11(24-19-12)8-25-14-17-13-15-6-1-7-20(13)18-14/h1-7H,8H2.
What are the key properties of 3-(4-nitrophenyl)-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-1,2,4-oxadiazole?
3-(4-nitrophenyl)-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-1,2,4-oxadiazole has a molecular weight of 355.34 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 46481822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).