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

C13H9F2N3S — CID 141352940

IUPAC4-[[3-(3,4-difluorophenyl)pyrrol-1-yl]methyl]thiadiazole
SMILESFc1ccc(-c2ccn(Cc3csnn3)c2)cc1F
InChIInChI=1S/C13H9F2N3S/c14-12-2-1-9(5-13(12)15)10-3-4-18(6-10)7-11-8-19-17-16-11/h1-6,8H,7H2
InChIKeyHRWOLBIOBMKYHE-UHFFFAOYSA-N
MW277.30 g/mol
LogP3.33
Rot. Bonds3

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

4-[[3-(3,4-difluorophenyl)pyrrol-1-yl]methyl]thiadiazole (PubChem CID 141352940) has the molecular formula C13H9F2N3S and a molecular weight of 277.30 g/mol. Its IUPAC name is 4-[[3-(3,4-difluorophenyl)pyrrol-1-yl]methyl]thiadiazole.

Molecular Properties

Compound Name4-[[3-(3,4-difluorophenyl)pyrrol-1-yl]methyl]thiadiazole
PubChem CID141352940
Molecular FormulaC13H9F2N3S
Molecular Weight277.30 g/mol
Exact Mass277.05
IUPAC Name4-[[3-(3,4-difluorophenyl)pyrrol-1-yl]methyl]thiadiazole
SMILESFc1ccc(-c2ccn(Cc3csnn3)c2)cc1F
InChIInChI=1S/C13H9F2N3S/c14-12-2-1-9(5-13(12)15)10-3-4-18(6-10)7-11-8-19-17-16-11/h1-6,8H,7H2
InChIKeyHRWOLBIOBMKYHE-UHFFFAOYSA-N
XLogP3.33
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3,4-difluorophenyl)pyrrol-1-yl]methyl]thiadiazole?
The IUPAC name of 4-[[3-(3,4-difluorophenyl)pyrrol-1-yl]methyl]thiadiazole (CID 141352940) is 4-[[3-(3,4-difluorophenyl)pyrrol-1-yl]methyl]thiadiazole.
What is the SMILES notation for 4-[[3-(3,4-difluorophenyl)pyrrol-1-yl]methyl]thiadiazole?
The canonical SMILES for 4-[[3-(3,4-difluorophenyl)pyrrol-1-yl]methyl]thiadiazole is Fc1ccc(-c2ccn(Cc3csnn3)c2)cc1F.
What is the InChIKey of 4-[[3-(3,4-difluorophenyl)pyrrol-1-yl]methyl]thiadiazole?
The InChIKey is HRWOLBIOBMKYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N3S/c14-12-2-1-9(5-13(12)15)10-3-4-18(6-10)7-11-8-19-17-16-11/h1-6,8H,7H2.
What are the key properties of 4-[[3-(3,4-difluorophenyl)pyrrol-1-yl]methyl]thiadiazole?
4-[[3-(3,4-difluorophenyl)pyrrol-1-yl]methyl]thiadiazole has a molecular weight of 277.30 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3,4-difluorophenyl)pyrrol-1-yl]methyl]thiadiazole is sourced from PubChem (CID 141352940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).