2-methyl-5-[[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]triazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole

C11H12N8O2S2 — CID 86763218

IUPAC2-methyl-5-[[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]triazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole
SMILESCc1nnc(SCc2cn(Cc3ncc([N+](=O)[O-])n3C)nn2)s1
InChIInChI=1S/C11H12N8O2S2/c1-7-13-15-11(23-7)22-6-8-4-18(16-14-8)5-9-12-3-10(17(9)2)19(20)21/h3-4H,5-6H2,1-2H3
InChIKeyICRNNAJLEMRRTO-UHFFFAOYSA-N
MW352.41 g/mol
LogP1.42
Rot. Bonds6

About 2-methyl-5-[[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]triazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole

2-methyl-5-[[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]triazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole (PubChem CID 86763218) has the molecular formula C11H12N8O2S2 and a molecular weight of 352.41 g/mol. Its IUPAC name is 2-methyl-5-[[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]triazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methyl-5-[[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]triazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole
PubChem CID86763218
Molecular FormulaC11H12N8O2S2
Molecular Weight352.41 g/mol
Exact Mass352.05
IUPAC Name2-methyl-5-[[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]triazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole
SMILESCc1nnc(SCc2cn(Cc3ncc([N+](=O)[O-])n3C)nn2)s1
InChIInChI=1S/C11H12N8O2S2/c1-7-13-15-11(23-7)22-6-8-4-18(16-14-8)5-9-12-3-10(17(9)2)19(20)21/h3-4H,5-6H2,1-2H3
InChIKeyICRNNAJLEMRRTO-UHFFFAOYSA-N
XLogP1.42
TPSA117.45 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.41
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 2-methyl-5-[[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]triazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2-methyl-5-[[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]triazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole (CID 86763218) is 2-methyl-5-[[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]triazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-methyl-5-[[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]triazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-methyl-5-[[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]triazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole is Cc1nnc(SCc2cn(Cc3ncc([N+](=O)[O-])n3C)nn2)s1.
What is the InChIKey of 2-methyl-5-[[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]triazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole?
The InChIKey is ICRNNAJLEMRRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N8O2S2/c1-7-13-15-11(23-7)22-6-8-4-18(16-14-8)5-9-12-3-10(17(9)2)19(20)21/h3-4H,5-6H2,1-2H3.
What are the key properties of 2-methyl-5-[[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]triazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole?
2-methyl-5-[[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]triazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 352.41 g/mol, XLogP of 1.42, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]triazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 86763218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).