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

C18H14FN5S2 — CID 7769689

IUPAC3-(3-fluorophenyl)-5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCc2csc(-c3ccccc3)n2)nnc1-c1cccc(F)c1
InChIInChI=1S/C18H14FN5S2/c19-14-8-4-7-13(9-14)16-22-23-18(24(16)20)26-11-15-10-25-17(21-15)12-5-2-1-3-6-12/h1-10H,11,20H2
InChIKeyRBUZNPVMLREJAS-UHFFFAOYSA-N
MW383.48 g/mol
LogP4.21
Rot. Bonds5

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

3-(3-fluorophenyl)-5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 7769689) has the molecular formula C18H14FN5S2 and a molecular weight of 383.48 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(3-fluorophenyl)-5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID7769689
Molecular FormulaC18H14FN5S2
Molecular Weight383.48 g/mol
Exact Mass383.07
IUPAC Name3-(3-fluorophenyl)-5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCc2csc(-c3ccccc3)n2)nnc1-c1cccc(F)c1
InChIInChI=1S/C18H14FN5S2/c19-14-8-4-7-13(9-14)16-22-23-18(24(16)20)26-11-15-10-25-17(21-15)12-5-2-1-3-6-12/h1-10H,11,20H2
InChIKeyRBUZNPVMLREJAS-UHFFFAOYSA-N
XLogP4.21
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-(3-fluorophenyl)-5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 7769689) is 3-(3-fluorophenyl)-5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(3-fluorophenyl)-5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(3-fluorophenyl)-5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine is Nn1c(SCc2csc(-c3ccccc3)n2)nnc1-c1cccc(F)c1.
What is the InChIKey of 3-(3-fluorophenyl)-5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is RBUZNPVMLREJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5S2/c19-14-8-4-7-13(9-14)16-22-23-18(24(16)20)26-11-15-10-25-17(21-15)12-5-2-1-3-6-12/h1-10H,11,20H2.
What are the key properties of 3-(3-fluorophenyl)-5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-(3-fluorophenyl)-5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 383.48 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 7769689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).