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

C19H16FN5S2 — CID 4822121

IUPAC3-(3-fluorophenyl)-5-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCc1ccc(-c2nc(CSc3nnc(-c4cccc(F)c4)n3N)cs2)cc1
InChIInChI=1S/C19H16FN5S2/c1-12-5-7-13(8-6-12)18-22-16(10-26-18)11-27-19-24-23-17(25(19)21)14-3-2-4-15(20)9-14/h2-10H,11,21H2,1H3
InChIKeyKPEIALPOZPEMGB-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.52
Rot. Bonds5

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

3-(3-fluorophenyl)-5-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 4822121) has the molecular formula C19H16FN5S2 and a molecular weight of 397.50 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-5-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(3-fluorophenyl)-5-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID4822121
Molecular FormulaC19H16FN5S2
Molecular Weight397.50 g/mol
Exact Mass397.08
IUPAC Name3-(3-fluorophenyl)-5-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCc1ccc(-c2nc(CSc3nnc(-c4cccc(F)c4)n3N)cs2)cc1
InChIInChI=1S/C19H16FN5S2/c1-12-5-7-13(8-6-12)18-22-16(10-26-18)11-27-19-24-23-17(25(19)21)14-3-2-4-15(20)9-14/h2-10H,11,21H2,1H3
InChIKeyKPEIALPOZPEMGB-UHFFFAOYSA-N
XLogP4.52
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.52
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-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-(3-fluorophenyl)-5-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine (CID 4822121) is 3-(3-fluorophenyl)-5-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(3-fluorophenyl)-5-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(3-fluorophenyl)-5-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine is Cc1ccc(-c2nc(CSc3nnc(-c4cccc(F)c4)n3N)cs2)cc1.
What is the InChIKey of 3-(3-fluorophenyl)-5-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is KPEIALPOZPEMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5S2/c1-12-5-7-13(8-6-12)18-22-16(10-26-18)11-27-19-24-23-17(25(19)21)14-3-2-4-15(20)9-14/h2-10H,11,21H2,1H3.
What are the key properties of 3-(3-fluorophenyl)-5-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
3-(3-fluorophenyl)-5-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 397.50 g/mol, XLogP of 4.52, 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-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 4822121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).