3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine

C11H9ClFN7S — CID 86787214

IUPAC3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCc2cn(-c3ccc(F)c(Cl)c3)nn2)n[nH]1
InChIInChI=1S/C11H9ClFN7S/c12-8-3-7(1-2-9(8)13)20-4-6(16-19-20)5-21-11-15-10(14)17-18-11/h1-4H,5H2,(H3,14,15,17,18)
InChIKeyJUANDHYMZUFXJL-UHFFFAOYSA-N
MW325.76 g/mol
LogP2.05
Rot. Bonds4

About 3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine

3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 86787214) has the molecular formula C11H9ClFN7S and a molecular weight of 325.76 g/mol. Its IUPAC name is 3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID86787214
Molecular FormulaC11H9ClFN7S
Molecular Weight325.76 g/mol
Exact Mass325.03
IUPAC Name3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCc2cn(-c3ccc(F)c(Cl)c3)nn2)n[nH]1
InChIInChI=1S/C11H9ClFN7S/c12-8-3-7(1-2-9(8)13)20-4-6(16-19-20)5-21-11-15-10(14)17-18-11/h1-4H,5H2,(H3,14,15,17,18)
InChIKeyJUANDHYMZUFXJL-UHFFFAOYSA-N
XLogP2.05
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine (CID 86787214) is 3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine is Nc1nc(SCc2cn(-c3ccc(F)c(Cl)c3)nn2)n[nH]1.
What is the InChIKey of 3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is JUANDHYMZUFXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFN7S/c12-8-3-7(1-2-9(8)13)20-4-6(16-19-20)5-21-11-15-10(14)17-18-11/h1-4H,5H2,(H3,14,15,17,18).
What are the key properties of 3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine?
3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 325.76 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 86787214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).