5-[(3,4-dimethylpyrrol-1-yl)methyl]thiadiazole

C9H11N3S — CID 130600362

IUPAC5-[(3,4-dimethylpyrrol-1-yl)methyl]thiadiazole
SMILESCc1cn(Cc2cnns2)cc1C
InChIInChI=1S/C9H11N3S/c1-7-4-12(5-8(7)2)6-9-3-10-11-13-9/h3-5H,6H2,1-2H3
InChIKeyBQQCQVNNFMJYSR-UHFFFAOYSA-N
MW193.27 g/mol
LogP2.00
Rot. Bonds2

About 5-[(3,4-dimethylpyrrol-1-yl)methyl]thiadiazole

5-[(3,4-dimethylpyrrol-1-yl)methyl]thiadiazole (PubChem CID 130600362) has the molecular formula C9H11N3S and a molecular weight of 193.27 g/mol. Its IUPAC name is 5-[(3,4-dimethylpyrrol-1-yl)methyl]thiadiazole.

Molecular Properties

Compound Name5-[(3,4-dimethylpyrrol-1-yl)methyl]thiadiazole
PubChem CID130600362
Molecular FormulaC9H11N3S
Molecular Weight193.27 g/mol
Exact Mass193.07
IUPAC Name5-[(3,4-dimethylpyrrol-1-yl)methyl]thiadiazole
SMILESCc1cn(Cc2cnns2)cc1C
InChIInChI=1S/C9H11N3S/c1-7-4-12(5-8(7)2)6-9-3-10-11-13-9/h3-5H,6H2,1-2H3
InChIKeyBQQCQVNNFMJYSR-UHFFFAOYSA-N
XLogP2.00
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethylpyrrol-1-yl)methyl]thiadiazole?
The IUPAC name of 5-[(3,4-dimethylpyrrol-1-yl)methyl]thiadiazole (CID 130600362) is 5-[(3,4-dimethylpyrrol-1-yl)methyl]thiadiazole.
What is the SMILES notation for 5-[(3,4-dimethylpyrrol-1-yl)methyl]thiadiazole?
The canonical SMILES for 5-[(3,4-dimethylpyrrol-1-yl)methyl]thiadiazole is Cc1cn(Cc2cnns2)cc1C.
What is the InChIKey of 5-[(3,4-dimethylpyrrol-1-yl)methyl]thiadiazole?
The InChIKey is BQQCQVNNFMJYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3S/c1-7-4-12(5-8(7)2)6-9-3-10-11-13-9/h3-5H,6H2,1-2H3.
What are the key properties of 5-[(3,4-dimethylpyrrol-1-yl)methyl]thiadiazole?
5-[(3,4-dimethylpyrrol-1-yl)methyl]thiadiazole has a molecular weight of 193.27 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethylpyrrol-1-yl)methyl]thiadiazole is sourced from PubChem (CID 130600362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).