3-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole

C13H16FN3OS — CID 52698393

IUPAC3-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole
SMILESCOCCCn1cnnc1SCc1ccc(F)cc1
InChIInChI=1S/C13H16FN3OS/c1-18-8-2-7-17-10-15-16-13(17)19-9-11-3-5-12(14)6-4-11/h3-6,10H,2,7-9H2,1H3
InChIKeyKSIGXILQNNSQCY-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.75
Rot. Bonds7

About 3-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole

3-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole (PubChem CID 52698393) has the molecular formula C13H16FN3OS and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole
PubChem CID52698393
Molecular FormulaC13H16FN3OS
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC Name3-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole
SMILESCOCCCn1cnnc1SCc1ccc(F)cc1
InChIInChI=1S/C13H16FN3OS/c1-18-8-2-7-17-10-15-16-13(17)19-9-11-3-5-12(14)6-4-11/h3-6,10H,2,7-9H2,1H3
InChIKeyKSIGXILQNNSQCY-UHFFFAOYSA-N
XLogP2.75
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole (CID 52698393) is 3-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole is COCCCn1cnnc1SCc1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole?
The InChIKey is KSIGXILQNNSQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3OS/c1-18-8-2-7-17-10-15-16-13(17)19-9-11-3-5-12(14)6-4-11/h3-6,10H,2,7-9H2,1H3.
What are the key properties of 3-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole?
3-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole has a molecular weight of 281.36 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole is sourced from PubChem (CID 52698393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).