3-[3-(4-fluorophenoxy)propylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine

C15H15FN4OS2 — CID 7240334

IUPAC3-[3-(4-fluorophenoxy)propylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
SMILESNn1c(SCCCOc2ccc(F)cc2)nnc1-c1cccs1
InChIInChI=1S/C15H15FN4OS2/c16-11-4-6-12(7-5-11)21-8-2-10-23-15-19-18-14(20(15)17)13-3-1-9-22-13/h1,3-7,9H,2,8,10,17H2
InChIKeyKALYGAXJWCCPCK-UHFFFAOYSA-N
MW350.44 g/mol
LogP3.42
Rot. Bonds7

About 3-[3-(4-fluorophenoxy)propylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine

3-[3-(4-fluorophenoxy)propylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine (PubChem CID 7240334) has the molecular formula C15H15FN4OS2 and a molecular weight of 350.44 g/mol. Its IUPAC name is 3-[3-(4-fluorophenoxy)propylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[3-(4-fluorophenoxy)propylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
PubChem CID7240334
Molecular FormulaC15H15FN4OS2
Molecular Weight350.44 g/mol
Exact Mass350.07
IUPAC Name3-[3-(4-fluorophenoxy)propylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
SMILESNn1c(SCCCOc2ccc(F)cc2)nnc1-c1cccs1
InChIInChI=1S/C15H15FN4OS2/c16-11-4-6-12(7-5-11)21-8-2-10-23-15-19-18-14(20(15)17)13-3-1-9-22-13/h1,3-7,9H,2,8,10,17H2
InChIKeyKALYGAXJWCCPCK-UHFFFAOYSA-N
XLogP3.42
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.42
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

3-(3-Ethoxyphenyl)-6-(thiophen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662824
3-Phenoxymethyl-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 645009
3-[3-(benzyloxy)-2-thienyl]-4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazole
CID 1482499
3-{[2-(2-chlorophenoxy)ethyl]sulfanyl}-4-methyl-5-(2-thienyl)-4H-1,2,4-triazole
CID 1781514
4-methylphenyl 2-{[4-methyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethyl ether
CID 1781525
5-[3-[(4-methylphenyl)methoxy]-2-thiophenyl]-3-(methylthio)-1H-1,2,4-triazole
CID 1485914
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5-thiophen-2-yl-1H-1,2,4-triazole
CID 4879227
3-[2-(4-Fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 2408776
3-[(4-Fluorophenoxy)methyl]-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 6471608
4-Methyl-3-thiophen-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
CID 58244291
2-(4-fluorophenoxy)-4-methoxy-6-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3,5-triazine
CID 141930833
3-(4-Fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-4-amine
CID 2076563

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenoxy)propylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[3-(4-fluorophenoxy)propylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine (CID 7240334) is 3-[3-(4-fluorophenoxy)propylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[3-(4-fluorophenoxy)propylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[3-(4-fluorophenoxy)propylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine is Nn1c(SCCCOc2ccc(F)cc2)nnc1-c1cccs1.
What is the InChIKey of 3-[3-(4-fluorophenoxy)propylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine?
The InChIKey is KALYGAXJWCCPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4OS2/c16-11-4-6-12(7-5-11)21-8-2-10-23-15-19-18-14(20(15)17)13-3-1-9-22-13/h1,3-7,9H,2,8,10,17H2.
What are the key properties of 3-[3-(4-fluorophenoxy)propylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine?
3-[3-(4-fluorophenoxy)propylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine has a molecular weight of 350.44 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenoxy)propylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine is sourced from PubChem (CID 7240334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).