3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde

C10H8FN3OS — CID 106533686

IUPAC3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
SMILESCn1ncnc1Sc1cc(F)cc(C=O)c1
InChIInChI=1S/C10H8FN3OS/c1-14-10(12-6-13-14)16-9-3-7(5-15)2-8(11)4-9/h2-6H,1H3
InChIKeyZDAVZBMRFULFRA-UHFFFAOYSA-N
MW237.26 g/mol
LogP1.92
Rot. Bonds3

About 3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde

3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde (PubChem CID 106533686) has the molecular formula C10H8FN3OS and a molecular weight of 237.26 g/mol. Its IUPAC name is 3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde.

Molecular Properties

Compound Name3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
PubChem CID106533686
Molecular FormulaC10H8FN3OS
Molecular Weight237.26 g/mol
Exact Mass237.04
IUPAC Name3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
SMILESCn1ncnc1Sc1cc(F)cc(C=O)c1
InChIInChI=1S/C10H8FN3OS/c1-14-10(12-6-13-14)16-9-3-7(5-15)2-8(11)4-9/h2-6H,1H3
InChIKeyZDAVZBMRFULFRA-UHFFFAOYSA-N
XLogP1.92
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde?
The IUPAC name of 3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde (CID 106533686) is 3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde.
What is the SMILES notation for 3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde?
The canonical SMILES for 3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde is Cn1ncnc1Sc1cc(F)cc(C=O)c1.
What is the InChIKey of 3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde?
The InChIKey is ZDAVZBMRFULFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3OS/c1-14-10(12-6-13-14)16-9-3-7(5-15)2-8(11)4-9/h2-6H,1H3.
What are the key properties of 3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde?
3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde has a molecular weight of 237.26 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde is sourced from PubChem (CID 106533686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).