4-(1,3,4-thiadiazol-2-yl)benzonitrile

C9H5N3S — CID 70003494

IUPAC4-(1,3,4-thiadiazol-2-yl)benzonitrile
SMILESN#Cc1ccc(-c2nncs2)cc1
InChIInChI=1S/C9H5N3S/c10-5-7-1-3-8(4-2-7)9-12-11-6-13-9/h1-4,6H
InChIKeyMYKKBLVVTJUXFR-UHFFFAOYSA-N
MW187.23 g/mol
LogP2.08
Rot. Bonds1

About 4-(1,3,4-thiadiazol-2-yl)benzonitrile

4-(1,3,4-thiadiazol-2-yl)benzonitrile (PubChem CID 70003494) has the molecular formula C9H5N3S and a molecular weight of 187.23 g/mol. Its IUPAC name is 4-(1,3,4-thiadiazol-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(1,3,4-thiadiazol-2-yl)benzonitrile
PubChem CID70003494
Molecular FormulaC9H5N3S
Molecular Weight187.23 g/mol
Exact Mass187.02
IUPAC Name4-(1,3,4-thiadiazol-2-yl)benzonitrile
SMILESN#Cc1ccc(-c2nncs2)cc1
InChIInChI=1S/C9H5N3S/c10-5-7-1-3-8(4-2-7)9-12-11-6-13-9/h1-4,6H
InChIKeyMYKKBLVVTJUXFR-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

2-[4-(bromomethyl)phenyl]-1,3,4-thiadiazole
CID 86094021
ethane;2-phenyl-1,3,4-thiadiazole
CID 142010140
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-(5-amino-1,3-thiazol-4-yl)benzonitrile
CID 62081865
4-(2-chloro-1,3-thiazol-4-yl)benzonitrile
CID 62942163
4-[2-(4-aminophenyl)-1,3-thiazol-4-yl]benzonitrile
CID 43667845
azulene-6-carbonitrile
CID 91533837
2-pyridin-3-yl-1,3,4-thiadiazole
CID 19871284
4-pyridin-4-ylbenzonitrile
CID 4184629
4-[[4-(4-cyanophenyl)phenyl]methyl]benzonitrile
CID 71089118
2-(2,3-dihydro-1H-isoindol-5-yl)-1,3,4-thiadiazole
CID 166525819
2-(3-fluorophenyl)-1,3,4-thiadiazole
CID 130052469

Frequently Asked Questions

What is the IUPAC name of 4-(1,3,4-thiadiazol-2-yl)benzonitrile?
The IUPAC name of 4-(1,3,4-thiadiazol-2-yl)benzonitrile (CID 70003494) is 4-(1,3,4-thiadiazol-2-yl)benzonitrile.
What is the SMILES notation for 4-(1,3,4-thiadiazol-2-yl)benzonitrile?
The canonical SMILES for 4-(1,3,4-thiadiazol-2-yl)benzonitrile is N#Cc1ccc(-c2nncs2)cc1.
What is the InChIKey of 4-(1,3,4-thiadiazol-2-yl)benzonitrile?
The InChIKey is MYKKBLVVTJUXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3S/c10-5-7-1-3-8(4-2-7)9-12-11-6-13-9/h1-4,6H.
What are the key properties of 4-(1,3,4-thiadiazol-2-yl)benzonitrile?
4-(1,3,4-thiadiazol-2-yl)benzonitrile 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 4-(1,3,4-thiadiazol-2-yl)benzonitrile is sourced from PubChem (CID 70003494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).