5-[4-(4-bromophenyl)phenyl]sulfanyl-2H-triazole-4-carbaldehyde

C15H10BrN3OS — CID 129228193

IUPAC5-[4-(4-bromophenyl)phenyl]sulfanyl-2H-triazole-4-carbaldehyde
SMILESO=Cc1n[nH]nc1Sc1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C15H10BrN3OS/c16-12-5-1-10(2-6-12)11-3-7-13(8-4-11)21-15-14(9-20)17-19-18-15/h1-9H,(H,17,18,19)
InChIKeyKBWCBWQEBSZCTI-UHFFFAOYSA-N
MW360.24 g/mol
LogP4.20
Rot. Bonds4

About 5-[4-(4-bromophenyl)phenyl]sulfanyl-2H-triazole-4-carbaldehyde

5-[4-(4-bromophenyl)phenyl]sulfanyl-2H-triazole-4-carbaldehyde (PubChem CID 129228193) has the molecular formula C15H10BrN3OS and a molecular weight of 360.24 g/mol. Its IUPAC name is 5-[4-(4-bromophenyl)phenyl]sulfanyl-2H-triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[4-(4-bromophenyl)phenyl]sulfanyl-2H-triazole-4-carbaldehyde
PubChem CID129228193
Molecular FormulaC15H10BrN3OS
Molecular Weight360.24 g/mol
Exact Mass358.97
IUPAC Name5-[4-(4-bromophenyl)phenyl]sulfanyl-2H-triazole-4-carbaldehyde
SMILESO=Cc1n[nH]nc1Sc1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C15H10BrN3OS/c16-12-5-1-10(2-6-12)11-3-7-13(8-4-11)21-15-14(9-20)17-19-18-15/h1-9H,(H,17,18,19)
InChIKeyKBWCBWQEBSZCTI-UHFFFAOYSA-N
XLogP4.20
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.24
LogP ≤ 54.20
H-Bond Donors ≤ 51
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 5-[4-(4-bromophenyl)phenyl]sulfanyl-2H-triazole-4-carbaldehyde?
The IUPAC name of 5-[4-(4-bromophenyl)phenyl]sulfanyl-2H-triazole-4-carbaldehyde (CID 129228193) is 5-[4-(4-bromophenyl)phenyl]sulfanyl-2H-triazole-4-carbaldehyde.
What is the SMILES notation for 5-[4-(4-bromophenyl)phenyl]sulfanyl-2H-triazole-4-carbaldehyde?
The canonical SMILES for 5-[4-(4-bromophenyl)phenyl]sulfanyl-2H-triazole-4-carbaldehyde is O=Cc1n[nH]nc1Sc1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of 5-[4-(4-bromophenyl)phenyl]sulfanyl-2H-triazole-4-carbaldehyde?
The InChIKey is KBWCBWQEBSZCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN3OS/c16-12-5-1-10(2-6-12)11-3-7-13(8-4-11)21-15-14(9-20)17-19-18-15/h1-9H,(H,17,18,19).
What are the key properties of 5-[4-(4-bromophenyl)phenyl]sulfanyl-2H-triazole-4-carbaldehyde?
5-[4-(4-bromophenyl)phenyl]sulfanyl-2H-triazole-4-carbaldehyde has a molecular weight of 360.24 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-bromophenyl)phenyl]sulfanyl-2H-triazole-4-carbaldehyde is sourced from PubChem (CID 129228193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).