2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole

C19H15FN4OS2 — CID 7901505

IUPAC2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCOc1ccc(-c2nc(SCc3csc(-c4ccc(F)cc4)n3)n[nH]2)cc1
InChIInChI=1S/C19H15FN4OS2/c1-25-16-8-4-12(5-9-16)17-22-19(24-23-17)27-11-15-10-26-18(21-15)13-2-6-14(20)7-3-13/h2-10H,11H2,1H3,(H,22,23,24)
InChIKeyCAJLRVQWPHSBJA-UHFFFAOYSA-N
MW398.49 g/mol
LogP5.04
Rot. Bonds6

About 2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole

2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (PubChem CID 7901505) has the molecular formula C19H15FN4OS2 and a molecular weight of 398.49 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
PubChem CID7901505
Molecular FormulaC19H15FN4OS2
Molecular Weight398.49 g/mol
Exact Mass398.07
IUPAC Name2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCOc1ccc(-c2nc(SCc3csc(-c4ccc(F)cc4)n3)n[nH]2)cc1
InChIInChI=1S/C19H15FN4OS2/c1-25-16-8-4-12(5-9-16)17-22-19(24-23-17)27-11-15-10-26-18(21-15)13-2-6-14(20)7-3-13/h2-10H,11H2,1H3,(H,22,23,24)
InChIKeyCAJLRVQWPHSBJA-UHFFFAOYSA-N
XLogP5.04
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.49
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (CID 7901505) is 2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is COc1ccc(-c2nc(SCc3csc(-c4ccc(F)cc4)n3)n[nH]2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The InChIKey is CAJLRVQWPHSBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4OS2/c1-25-16-8-4-12(5-9-16)17-22-19(24-23-17)27-11-15-10-26-18(21-15)13-2-6-14(20)7-3-13/h2-10H,11H2,1H3,(H,22,23,24).
What are the key properties of 2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 398.49 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 7901505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).