3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine

C14H13FN4OS2 — CID 4822072

IUPAC3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine
SMILESNn1c(SCCSc2ccccc2F)nnc1-c1ccco1
InChIInChI=1S/C14H13FN4OS2/c15-10-4-1-2-6-12(10)21-8-9-22-14-18-17-13(19(14)16)11-5-3-7-20-11/h1-7H,8-9,16H2
InChIKeyIXROGTUTBMTSFY-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.28
Rot. Bonds6

About 3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine

3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine (PubChem CID 4822072) has the molecular formula C14H13FN4OS2 and a molecular weight of 336.42 g/mol. Its IUPAC name is 3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine
PubChem CID4822072
Molecular FormulaC14H13FN4OS2
Molecular Weight336.42 g/mol
Exact Mass336.05
IUPAC Name3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine
SMILESNn1c(SCCSc2ccccc2F)nnc1-c1ccco1
InChIInChI=1S/C14H13FN4OS2/c15-10-4-1-2-6-12(10)21-8-9-22-14-18-17-13(19(14)16)11-5-3-7-20-11/h1-7H,8-9,16H2
InChIKeyIXROGTUTBMTSFY-UHFFFAOYSA-N
XLogP3.28
TPSA69.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 8581514
3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-amine
CID 92931154
3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine
CID 7169909
3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine
CID 7273058
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide
CID 7637995
4-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)butan-1-one
CID 7638166
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 7273369
(2S)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7273286
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 7273135
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 4852586
3-(3-chloropropylsulfanyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 91755704
4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole
CID 955186

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine (CID 4822072) is 3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine is Nn1c(SCCSc2ccccc2F)nnc1-c1ccco1.
What is the InChIKey of 3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine?
The InChIKey is IXROGTUTBMTSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4OS2/c15-10-4-1-2-6-12(10)21-8-9-22-14-18-17-13(19(14)16)11-5-3-7-20-11/h1-7H,8-9,16H2.
What are the key properties of 3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine?
3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine has a molecular weight of 336.42 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 4822072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).