4-(5-propyl-1,3,4-thiadiazol-2-yl)benzaldehyde

C12H12N2OS — CID 58390902

IUPAC4-(5-propyl-1,3,4-thiadiazol-2-yl)benzaldehyde
SMILESCCCc1nnc(-c2ccc(C=O)cc2)s1
InChIInChI=1S/C12H12N2OS/c1-2-3-11-13-14-12(16-11)10-6-4-9(8-15)5-7-10/h4-8H,2-3H2,1H3
InChIKeyQMOTYOYVYXPUDT-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.97
Rot. Bonds4

About 4-(5-propyl-1,3,4-thiadiazol-2-yl)benzaldehyde

4-(5-propyl-1,3,4-thiadiazol-2-yl)benzaldehyde (PubChem CID 58390902) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is 4-(5-propyl-1,3,4-thiadiazol-2-yl)benzaldehyde.

Molecular Properties

Compound Name4-(5-propyl-1,3,4-thiadiazol-2-yl)benzaldehyde
PubChem CID58390902
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name4-(5-propyl-1,3,4-thiadiazol-2-yl)benzaldehyde
SMILESCCCc1nnc(-c2ccc(C=O)cc2)s1
InChIInChI=1S/C12H12N2OS/c1-2-3-11-13-14-12(16-11)10-6-4-9(8-15)5-7-10/h4-8H,2-3H2,1H3
InChIKeyQMOTYOYVYXPUDT-UHFFFAOYSA-N
XLogP2.97
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-propyl-1,3,4-thiadiazol-2-yl)benzaldehyde?
The IUPAC name of 4-(5-propyl-1,3,4-thiadiazol-2-yl)benzaldehyde (CID 58390902) is 4-(5-propyl-1,3,4-thiadiazol-2-yl)benzaldehyde.
What is the SMILES notation for 4-(5-propyl-1,3,4-thiadiazol-2-yl)benzaldehyde?
The canonical SMILES for 4-(5-propyl-1,3,4-thiadiazol-2-yl)benzaldehyde is CCCc1nnc(-c2ccc(C=O)cc2)s1.
What is the InChIKey of 4-(5-propyl-1,3,4-thiadiazol-2-yl)benzaldehyde?
The InChIKey is QMOTYOYVYXPUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-2-3-11-13-14-12(16-11)10-6-4-9(8-15)5-7-10/h4-8H,2-3H2,1H3.
What are the key properties of 4-(5-propyl-1,3,4-thiadiazol-2-yl)benzaldehyde?
4-(5-propyl-1,3,4-thiadiazol-2-yl)benzaldehyde has a molecular weight of 232.31 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-propyl-1,3,4-thiadiazol-2-yl)benzaldehyde is sourced from PubChem (CID 58390902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).