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

C9H11N3S — CID 130549938

IUPAC4-[(3,4-dimethylpyrrol-1-yl)methyl]thiadiazole
SMILESCc1cn(Cc2csnn2)cc1C
InChIInChI=1S/C9H11N3S/c1-7-3-12(4-8(7)2)5-9-6-13-11-10-9/h3-4,6H,5H2,1-2H3
InChIKeyAXGFNONYIJPVCS-UHFFFAOYSA-N
MW193.27 g/mol
LogP2.00
Rot. Bonds2

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

4-[(3,4-dimethylpyrrol-1-yl)methyl]thiadiazole (PubChem CID 130549938) has the molecular formula C9H11N3S and a molecular weight of 193.27 g/mol. Its IUPAC name is 4-[(3,4-dimethylpyrrol-1-yl)methyl]thiadiazole.

Molecular Properties

Compound Name4-[(3,4-dimethylpyrrol-1-yl)methyl]thiadiazole
PubChem CID130549938
Molecular FormulaC9H11N3S
Molecular Weight193.27 g/mol
Exact Mass193.07
IUPAC Name4-[(3,4-dimethylpyrrol-1-yl)methyl]thiadiazole
SMILESCc1cn(Cc2csnn2)cc1C
InChIInChI=1S/C9H11N3S/c1-7-3-12(4-8(7)2)5-9-6-13-11-10-9/h3-4,6H,5H2,1-2H3
InChIKeyAXGFNONYIJPVCS-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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Related Compounds

2-[(3,4-Dimethylpyrrol-1-yl)methyl]-4-methyl-1,3-thiazole
CID 130510091
[1-(Thiadiazol-4-ylmethyl)pyrrol-3-yl]methanamine
CID 130549728
4-(Pyrrol-1-ylmethyl)thiadiazole
CID 130549918
[1-[(4-Methylthiadiazol-5-yl)methyl]pyrrol-3-yl]methanamine
CID 130600154
5-[(3,4-Dimethylpyrrol-1-yl)methyl]thiadiazole
CID 130600362
5-[(3,4-Dimethylpyrrol-1-yl)methyl]-4-methylthiadiazole
CID 130600363
4-(1-Pyrrol-1-ylethyl)thiadiazole
CID 131219202

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethylpyrrol-1-yl)methyl]thiadiazole?
The IUPAC name of 4-[(3,4-dimethylpyrrol-1-yl)methyl]thiadiazole (CID 130549938) is 4-[(3,4-dimethylpyrrol-1-yl)methyl]thiadiazole.
What is the SMILES notation for 4-[(3,4-dimethylpyrrol-1-yl)methyl]thiadiazole?
The canonical SMILES for 4-[(3,4-dimethylpyrrol-1-yl)methyl]thiadiazole is Cc1cn(Cc2csnn2)cc1C.
What is the InChIKey of 4-[(3,4-dimethylpyrrol-1-yl)methyl]thiadiazole?
The InChIKey is AXGFNONYIJPVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3S/c1-7-3-12(4-8(7)2)5-9-6-13-11-10-9/h3-4,6H,5H2,1-2H3.
What are the key properties of 4-[(3,4-dimethylpyrrol-1-yl)methyl]thiadiazole?
4-[(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 4-[(3,4-dimethylpyrrol-1-yl)methyl]thiadiazole is sourced from PubChem (CID 130549938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).