3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzonitrile

C16H11N3OS — CID 167877413

IUPAC3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzonitrile
SMILESCOc1ccc(-c2nnc(-c3cccc(C#N)c3)s2)cc1
InChIInChI=1S/C16H11N3OS/c1-20-14-7-5-12(6-8-14)15-18-19-16(21-15)13-4-2-3-11(9-13)10-17/h2-9H,1H3
InChIKeyHZWZNRYBEJLJIT-UHFFFAOYSA-N
MW293.35 g/mol
LogP3.75
Rot. Bonds3

About 3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzonitrile

3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzonitrile (PubChem CID 167877413) has the molecular formula C16H11N3OS and a molecular weight of 293.35 g/mol. Its IUPAC name is 3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzonitrile
PubChem CID167877413
Molecular FormulaC16H11N3OS
Molecular Weight293.35 g/mol
Exact Mass293.06
IUPAC Name3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzonitrile
SMILESCOc1ccc(-c2nnc(-c3cccc(C#N)c3)s2)cc1
InChIInChI=1S/C16H11N3OS/c1-20-14-7-5-12(6-8-14)15-18-19-16(21-15)13-4-2-3-11(9-13)10-17/h2-9H,1H3
InChIKeyHZWZNRYBEJLJIT-UHFFFAOYSA-N
XLogP3.75
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-methoxyphenyl)benzonitrile
CID 4189594
methyl 4-chloro-2-(3-cyanophenyl)-1,3-thiazole-5-carboxylate
CID 79073335
2-[(3-cyanophenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 4131385
N-(3-cyanophenyl)-2-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]acetamide
CID 110329578
3-[(4-methoxyphenyl)methyl]benzonitrile
CID 126697146
2-(3-cyanophenyl)-5-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide
CID 68520905
(2S,3S)-2-[(3-cyanophenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 93100651
3-[3-(bromomethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]benzonitrile
CID 169006656
4-(4-methoxyphenyl)-2-phenyl-1,3-thiazole-5-carbonitrile
CID 12733556
5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 692882
3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799
ethane;2-(4-methoxyphenyl)-5-thiophen-2-yl-1,3,4-thiadiazole
CID 177007601

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzonitrile?
The IUPAC name of 3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzonitrile (CID 167877413) is 3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzonitrile.
What is the SMILES notation for 3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzonitrile?
The canonical SMILES for 3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzonitrile is COc1ccc(-c2nnc(-c3cccc(C#N)c3)s2)cc1.
What is the InChIKey of 3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzonitrile?
The InChIKey is HZWZNRYBEJLJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3OS/c1-20-14-7-5-12(6-8-14)15-18-19-16(21-15)13-4-2-3-11(9-13)10-17/h2-9H,1H3.
What are the key properties of 3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzonitrile?
3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzonitrile has a molecular weight of 293.35 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzonitrile is sourced from PubChem (CID 167877413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).