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

C19H16FN5OS2 — CID 7770120

IUPAC3-(3-fluorophenyl)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCOc1ccc(-c2nc(CSc3nnc(-c4cccc(F)c4)n3N)cs2)cc1
InChIInChI=1S/C19H16FN5OS2/c1-26-16-7-5-12(6-8-16)18-22-15(10-27-18)11-28-19-24-23-17(25(19)21)13-3-2-4-14(20)9-13/h2-10H,11,21H2,1H3
InChIKeyGIBGTXKWRUALGZ-UHFFFAOYSA-N
MW413.50 g/mol
LogP4.22
Rot. Bonds6

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

3-(3-fluorophenyl)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 7770120) has the molecular formula C19H16FN5OS2 and a molecular weight of 413.50 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(3-fluorophenyl)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID7770120
Molecular FormulaC19H16FN5OS2
Molecular Weight413.50 g/mol
Exact Mass413.08
IUPAC Name3-(3-fluorophenyl)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCOc1ccc(-c2nc(CSc3nnc(-c4cccc(F)c4)n3N)cs2)cc1
InChIInChI=1S/C19H16FN5OS2/c1-26-16-7-5-12(6-8-16)18-22-15(10-27-18)11-28-19-24-23-17(25(19)21)13-3-2-4-14(20)9-13/h2-10H,11,21H2,1H3
InChIKeyGIBGTXKWRUALGZ-UHFFFAOYSA-N
XLogP4.22
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(3-fluorophenyl)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine with MolForge

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Related Compounds

3-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 931784
3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine
CID 34967212
3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 31456517
3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78762954
3-[(4-methoxyphenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine
CID 936376
2-(3-methoxyphenyl)-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 42989865
3-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 9408356
3-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 2433072
2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 31275785
3-[(2,6-difluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 937212
3-(3-ethoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 933921
3-(3-chlorophenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 2590665

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-(3-fluorophenyl)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine (CID 7770120) is 3-(3-fluorophenyl)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(3-fluorophenyl)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(3-fluorophenyl)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine is COc1ccc(-c2nc(CSc3nnc(-c4cccc(F)c4)n3N)cs2)cc1.
What is the InChIKey of 3-(3-fluorophenyl)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is GIBGTXKWRUALGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5OS2/c1-26-16-7-5-12(6-8-16)18-22-15(10-27-18)11-28-19-24-23-17(25(19)21)13-3-2-4-14(20)9-13/h2-10H,11,21H2,1H3.
What are the key properties of 3-(3-fluorophenyl)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
3-(3-fluorophenyl)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 413.50 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 7770120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).