3,5-dimethyl-4-[3-(2H-1,3,4-thiadiazol-3-yl)propoxy]benzonitrile

C14H17N3OS — CID 67661652

IUPAC3,5-dimethyl-4-[3-(2H-1,3,4-thiadiazol-3-yl)propoxy]benzonitrile
SMILESCc1cc(C#N)cc(C)c1OCCCN1CSC=N1
InChIInChI=1S/C14H17N3OS/c1-11-6-13(8-15)7-12(2)14(11)18-5-3-4-17-10-19-9-16-17/h6-7,9H,3-5,10H2,1-2H3
InChIKeyKHZXVVPGLNHTNH-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.89
Rot. Bonds5

About 3,5-dimethyl-4-[3-(2H-1,3,4-thiadiazol-3-yl)propoxy]benzonitrile

3,5-dimethyl-4-[3-(2H-1,3,4-thiadiazol-3-yl)propoxy]benzonitrile (PubChem CID 67661652) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 3,5-dimethyl-4-[3-(2H-1,3,4-thiadiazol-3-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name3,5-dimethyl-4-[3-(2H-1,3,4-thiadiazol-3-yl)propoxy]benzonitrile
PubChem CID67661652
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name3,5-dimethyl-4-[3-(2H-1,3,4-thiadiazol-3-yl)propoxy]benzonitrile
SMILESCc1cc(C#N)cc(C)c1OCCCN1CSC=N1
InChIInChI=1S/C14H17N3OS/c1-11-6-13(8-15)7-12(2)14(11)18-5-3-4-17-10-19-9-16-17/h6-7,9H,3-5,10H2,1-2H3
InChIKeyKHZXVVPGLNHTNH-UHFFFAOYSA-N
XLogP2.89
TPSA48.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3,5-dimethyl-4-[3-(2H-1,3,4-thiadiazol-3-yl)propoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-5-yl)propoxy]benzonitrile
CID 22103403
3,5-dimethyl-4-[2-(2-methylpyrazol-3-yl)ethoxy]benzonitrile
CID 103002570
4-(6-hydroxyhexoxy)-3,5-dimethylbenzonitrile
CID 103867927
3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile
CID 14981815
3,5-dimethyl-4-(4,4,4-trifluorobutoxy)benzonitrile
CID 113326406
4-hept-6-ynoxy-3,5-dimethylbenzonitrile
CID 19804371
3,5-dimethyl-4-(3-oxopropoxy)benzonitrile
CID 65470226
4-[2-(2-aminoethoxy)ethoxy]-3,5-dimethylbenzonitrile
CID 103482555
6-(4-cyano-2,6-dimethylphenoxy)hexanoic acid
CID 65454851
4-[3-[5-(hydroxymethyl)furan-2-yl]propoxy]-3,5-dimethylbenzonitrile
CID 22915369
3,5-dimethyl-4-[(1-methylpyrazol-3-yl)methoxy]benzonitrile
CID 82866204
5-(4-cyano-2,6-dimethylphenoxy)pentane-1-sulfonyl chloride
CID 65471384

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[3-(2H-1,3,4-thiadiazol-3-yl)propoxy]benzonitrile?
The IUPAC name of 3,5-dimethyl-4-[3-(2H-1,3,4-thiadiazol-3-yl)propoxy]benzonitrile (CID 67661652) is 3,5-dimethyl-4-[3-(2H-1,3,4-thiadiazol-3-yl)propoxy]benzonitrile.
What is the SMILES notation for 3,5-dimethyl-4-[3-(2H-1,3,4-thiadiazol-3-yl)propoxy]benzonitrile?
The canonical SMILES for 3,5-dimethyl-4-[3-(2H-1,3,4-thiadiazol-3-yl)propoxy]benzonitrile is Cc1cc(C#N)cc(C)c1OCCCN1CSC=N1.
What is the InChIKey of 3,5-dimethyl-4-[3-(2H-1,3,4-thiadiazol-3-yl)propoxy]benzonitrile?
The InChIKey is KHZXVVPGLNHTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-11-6-13(8-15)7-12(2)14(11)18-5-3-4-17-10-19-9-16-17/h6-7,9H,3-5,10H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-[3-(2H-1,3,4-thiadiazol-3-yl)propoxy]benzonitrile?
3,5-dimethyl-4-[3-(2H-1,3,4-thiadiazol-3-yl)propoxy]benzonitrile has a molecular weight of 275.38 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[3-(2H-1,3,4-thiadiazol-3-yl)propoxy]benzonitrile is sourced from PubChem (CID 67661652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).