4-(3-methoxypropyl)-3-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole

C14H16F3N3OS — CID 2743585

IUPAC4-(3-methoxypropyl)-3-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCOCCCn1c(SC)nnc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H16F3N3OS/c1-21-9-3-8-20-12(18-19-13(20)22-2)10-4-6-11(7-5-10)14(15,16)17/h4-7H,3,8-9H2,1-2H3
InChIKeyUOYGPOGRSNTKGC-UHFFFAOYSA-N
MW331.36 g/mol
LogP3.72
Rot. Bonds6

About 4-(3-methoxypropyl)-3-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole

4-(3-methoxypropyl)-3-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 2743585) has the molecular formula C14H16F3N3OS and a molecular weight of 331.36 g/mol. Its IUPAC name is 4-(3-methoxypropyl)-3-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-(3-methoxypropyl)-3-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID2743585
Molecular FormulaC14H16F3N3OS
Molecular Weight331.36 g/mol
Exact Mass331.10
IUPAC Name4-(3-methoxypropyl)-3-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCOCCCn1c(SC)nnc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H16F3N3OS/c1-21-9-3-8-20-12(18-19-13(20)22-2)10-4-6-11(7-5-10)14(15,16)17/h4-7H,3,8-9H2,1-2H3
InChIKeyUOYGPOGRSNTKGC-UHFFFAOYSA-N
XLogP3.72
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 53.72
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 4-(3-methoxypropyl)-3-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 4-(3-methoxypropyl)-3-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 2743585) is 4-(3-methoxypropyl)-3-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 4-(3-methoxypropyl)-3-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 4-(3-methoxypropyl)-3-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole is COCCCn1c(SC)nnc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-(3-methoxypropyl)-3-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is UOYGPOGRSNTKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3OS/c1-21-9-3-8-20-12(18-19-13(20)22-2)10-4-6-11(7-5-10)14(15,16)17/h4-7H,3,8-9H2,1-2H3.
What are the key properties of 4-(3-methoxypropyl)-3-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
4-(3-methoxypropyl)-3-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 331.36 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropyl)-3-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 2743585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).