5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole

C12H9N5O3S2 — CID 139073448

IUPAC5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESCc1nnc(SCc2nc(-c3ccc([N+](=O)[O-])cc3)no2)s1
InChIInChI=1S/C12H9N5O3S2/c1-7-14-15-12(22-7)21-6-10-13-11(16-20-10)8-2-4-9(5-3-8)17(18)19/h2-5H,6H2,1H3
InChIKeyYPOSAXUMSHABMA-UHFFFAOYSA-N
MW335.37 g/mol
LogP3.10
Rot. Bonds5

About 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole

5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 139073448) has the molecular formula C12H9N5O3S2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
PubChem CID139073448
Molecular FormulaC12H9N5O3S2
Molecular Weight335.37 g/mol
Exact Mass335.01
IUPAC Name5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESCc1nnc(SCc2nc(-c3ccc([N+](=O)[O-])cc3)no2)s1
InChIInChI=1S/C12H9N5O3S2/c1-7-14-15-12(22-7)21-6-10-13-11(16-20-10)8-2-4-9(5-3-8)17(18)19/h2-5H,6H2,1H3
InChIKeyYPOSAXUMSHABMA-UHFFFAOYSA-N
XLogP3.10
TPSA107.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(3-methoxyphenyl)-5-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 55733096
3-(4-nitrophenyl)-5-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 55772013
5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 55733368
5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 39069481
3-(4-methylphenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 974907
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide
CID 99994856
2-[[5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 33404365
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19657979
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 702917
5-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 46481864
3-(4-nitrophenyl)-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 46481822
4-[4-(2-methylpropyl)-5-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 55733277

Frequently Asked Questions

What is the IUPAC name of 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole (CID 139073448) is 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole is Cc1nnc(SCc2nc(-c3ccc([N+](=O)[O-])cc3)no2)s1.
What is the InChIKey of 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is YPOSAXUMSHABMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O3S2/c1-7-14-15-12(22-7)21-6-10-13-11(16-20-10)8-2-4-9(5-3-8)17(18)19/h2-5H,6H2,1H3.
What are the key properties of 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 335.37 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 139073448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).