3-[(1E)-3-[4-(difluoromethylsulfanyl)phenyl]buta-1,3-dienyl]sulfanyl-4-methyl-1,2,4-triazole

C14H13F2N3S2 — CID 134185460

IUPAC3-[(1E)-3-[4-(difluoromethylsulfanyl)phenyl]buta-1,3-dienyl]sulfanyl-4-methyl-1,2,4-triazole
SMILESC=C(/C=C/Sc1nncn1C)c1ccc(SC(F)F)cc1
InChIInChI=1S/C14H13F2N3S2/c1-10(7-8-20-14-18-17-9-19(14)2)11-3-5-12(6-4-11)21-13(15)16/h3-9,13H,1H2,2H3/b8-7+
InChIKeyCBPQDTFEXRQCOU-BQYQJAHWSA-N
MW325.41 g/mol
LogP4.45
Rot. Bonds6

About 3-[(1E)-3-[4-(difluoromethylsulfanyl)phenyl]buta-1,3-dienyl]sulfanyl-4-methyl-1,2,4-triazole

3-[(1E)-3-[4-(difluoromethylsulfanyl)phenyl]buta-1,3-dienyl]sulfanyl-4-methyl-1,2,4-triazole (PubChem CID 134185460) has the molecular formula C14H13F2N3S2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-[(1E)-3-[4-(difluoromethylsulfanyl)phenyl]buta-1,3-dienyl]sulfanyl-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(1E)-3-[4-(difluoromethylsulfanyl)phenyl]buta-1,3-dienyl]sulfanyl-4-methyl-1,2,4-triazole
PubChem CID134185460
Molecular FormulaC14H13F2N3S2
Molecular Weight325.41 g/mol
Exact Mass325.05
IUPAC Name3-[(1E)-3-[4-(difluoromethylsulfanyl)phenyl]buta-1,3-dienyl]sulfanyl-4-methyl-1,2,4-triazole
SMILESC=C(/C=C/Sc1nncn1C)c1ccc(SC(F)F)cc1
InChIInChI=1S/C14H13F2N3S2/c1-10(7-8-20-14-18-17-9-19(14)2)11-3-5-12(6-4-11)21-13(15)16/h3-9,13H,1H2,2H3/b8-7+
InChIKeyCBPQDTFEXRQCOU-BQYQJAHWSA-N
XLogP4.45
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1E)-3-[4-(difluoromethylsulfanyl)phenyl]buta-1,3-dienyl]sulfanyl-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(1E)-3-[4-(difluoromethylsulfanyl)phenyl]buta-1,3-dienyl]sulfanyl-4-methyl-1,2,4-triazole (CID 134185460) is 3-[(1E)-3-[4-(difluoromethylsulfanyl)phenyl]buta-1,3-dienyl]sulfanyl-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(1E)-3-[4-(difluoromethylsulfanyl)phenyl]buta-1,3-dienyl]sulfanyl-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(1E)-3-[4-(difluoromethylsulfanyl)phenyl]buta-1,3-dienyl]sulfanyl-4-methyl-1,2,4-triazole is C=C(/C=C/Sc1nncn1C)c1ccc(SC(F)F)cc1.
What is the InChIKey of 3-[(1E)-3-[4-(difluoromethylsulfanyl)phenyl]buta-1,3-dienyl]sulfanyl-4-methyl-1,2,4-triazole?
The InChIKey is CBPQDTFEXRQCOU-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H13F2N3S2/c1-10(7-8-20-14-18-17-9-19(14)2)11-3-5-12(6-4-11)21-13(15)16/h3-9,13H,1H2,2H3/b8-7+.
What are the key properties of 3-[(1E)-3-[4-(difluoromethylsulfanyl)phenyl]buta-1,3-dienyl]sulfanyl-4-methyl-1,2,4-triazole?
3-[(1E)-3-[4-(difluoromethylsulfanyl)phenyl]buta-1,3-dienyl]sulfanyl-4-methyl-1,2,4-triazole has a molecular weight of 325.41 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E)-3-[4-(difluoromethylsulfanyl)phenyl]buta-1,3-dienyl]sulfanyl-4-methyl-1,2,4-triazole is sourced from PubChem (CID 134185460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).