3-phenyl-1,2,4-thiadiazole-5-carbonitrile

C9H5N3S — CID 15394762

IUPAC3-phenyl-1,2,4-thiadiazole-5-carbonitrile
SMILESN#Cc1nc(-c2ccccc2)ns1
InChIInChI=1S/C9H5N3S/c10-6-8-11-9(12-13-8)7-4-2-1-3-5-7/h1-5H
InChIKeyNCKFUCGFJVHXGF-UHFFFAOYSA-N
MW187.23 g/mol
LogP2.08
Rot. Bonds1

About 3-phenyl-1,2,4-thiadiazole-5-carbonitrile

3-phenyl-1,2,4-thiadiazole-5-carbonitrile (PubChem CID 15394762) has the molecular formula C9H5N3S and a molecular weight of 187.23 g/mol. Its IUPAC name is 3-phenyl-1,2,4-thiadiazole-5-carbonitrile.

Molecular Properties

Compound Name3-phenyl-1,2,4-thiadiazole-5-carbonitrile
PubChem CID15394762
Molecular FormulaC9H5N3S
Molecular Weight187.23 g/mol
Exact Mass187.02
IUPAC Name3-phenyl-1,2,4-thiadiazole-5-carbonitrile
SMILESN#Cc1nc(-c2ccccc2)ns1
InChIInChI=1S/C9H5N3S/c10-6-8-11-9(12-13-8)7-4-2-1-3-5-7/h1-5H
InChIKeyNCKFUCGFJVHXGF-UHFFFAOYSA-N
XLogP2.08
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.23
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzonitrile
CID 133407141
3-(4-methylphenyl)-5-phenyl-1,2,4-thiadiazole
CID 12846883
4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(4-cyanophenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzonitrile
CID 155476468
(3-phenyl-1,2,4-thiadiazol-5-yl)carbamothioic S-acid
CID 135291997
5-(4-chlorophenyl)-3-phenyl-1,2,4-thiadiazole
CID 86217654
2-fluoro-6-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]benzonitrile
CID 133310718
3-[ethyl-(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanenitrile
CID 133485612
2-(3-phenyl-1,2,4-thiadiazol-5-yl)acetic acid
CID 22492184
1-phenyl-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
CID 10803880
3-[4-(bromomethyl)phenyl]-5-phenyl-1,2,4-thiadiazole
CID 18731899
5-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazole
CID 146169333
4-(3-phenyl-1H-1,2,4-triazol-5-yl)benzonitrile
CID 61352383

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1,2,4-thiadiazole-5-carbonitrile?
The IUPAC name of 3-phenyl-1,2,4-thiadiazole-5-carbonitrile (CID 15394762) is 3-phenyl-1,2,4-thiadiazole-5-carbonitrile.
What is the SMILES notation for 3-phenyl-1,2,4-thiadiazole-5-carbonitrile?
The canonical SMILES for 3-phenyl-1,2,4-thiadiazole-5-carbonitrile is N#Cc1nc(-c2ccccc2)ns1.
What is the InChIKey of 3-phenyl-1,2,4-thiadiazole-5-carbonitrile?
The InChIKey is NCKFUCGFJVHXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3S/c10-6-8-11-9(12-13-8)7-4-2-1-3-5-7/h1-5H.
What are the key properties of 3-phenyl-1,2,4-thiadiazole-5-carbonitrile?
3-phenyl-1,2,4-thiadiazole-5-carbonitrile has a molecular weight of 187.23 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1,2,4-thiadiazole-5-carbonitrile is sourced from PubChem (CID 15394762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).