[4-cyclopropyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,2,4-triazol-3-yl]methanamine

C14H17FN4S2 — CID 63314909

IUPAC[4-cyclopropyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESNCc1nnc(SCCSc2ccc(F)cc2)n1C1CC1
InChIInChI=1S/C14H17FN4S2/c15-10-1-5-12(6-2-10)20-7-8-21-14-18-17-13(9-16)19(14)11-3-4-11/h1-2,5-6,11H,3-4,7-9,16H2
InChIKeyIDUMJTYMJODOMJ-UHFFFAOYSA-N
MW324.45 g/mol
LogP3.10
Rot. Bonds7

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

[4-cyclopropyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 63314909) has the molecular formula C14H17FN4S2 and a molecular weight of 324.45 g/mol. Its IUPAC name is [4-cyclopropyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-cyclopropyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
PubChem CID63314909
Molecular FormulaC14H17FN4S2
Molecular Weight324.45 g/mol
Exact Mass324.09
IUPAC Name[4-cyclopropyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESNCc1nnc(SCCSc2ccc(F)cc2)n1C1CC1
InChIInChI=1S/C14H17FN4S2/c15-10-1-5-12(6-2-10)20-7-8-21-14-18-17-13(9-16)19(14)11-3-4-11/h1-2,5-6,11H,3-4,7-9,16H2
InChIKeyIDUMJTYMJODOMJ-UHFFFAOYSA-N
XLogP3.10
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-cyclopropyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-cyclopropyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,2,4-triazol-3-yl]methanamine (CID 63314909) is [4-cyclopropyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-cyclopropyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-cyclopropyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,2,4-triazol-3-yl]methanamine is NCc1nnc(SCCSc2ccc(F)cc2)n1C1CC1.
What is the InChIKey of [4-cyclopropyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is IDUMJTYMJODOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4S2/c15-10-1-5-12(6-2-10)20-7-8-21-14-18-17-13(9-16)19(14)11-3-4-11/h1-2,5-6,11H,3-4,7-9,16H2.
What are the key properties of [4-cyclopropyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
[4-cyclopropyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 324.45 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclopropyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63314909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).