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

C20H18FN5S2 — CID 2084716

IUPAC4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
SMILESCc1ccc(Nc2nc(CSc3nnc(-c4ccc(F)cc4)n3C)cs2)cc1
InChIInChI=1S/C20H18FN5S2/c1-13-3-9-16(10-4-13)22-19-23-17(11-27-19)12-28-20-25-24-18(26(20)2)14-5-7-15(21)8-6-14/h3-11H,12H2,1-2H3,(H,22,23)
InChIKeyJKQRFGKAVPXWQJ-UHFFFAOYSA-N
MW411.53 g/mol
LogP5.42
Rot. Bonds6

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

4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine (PubChem CID 2084716) has the molecular formula C20H18FN5S2 and a molecular weight of 411.53 g/mol. Its IUPAC name is 4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
PubChem CID2084716
Molecular FormulaC20H18FN5S2
Molecular Weight411.53 g/mol
Exact Mass411.10
IUPAC Name4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
SMILESCc1ccc(Nc2nc(CSc3nnc(-c4ccc(F)cc4)n3C)cs2)cc1
InChIInChI=1S/C20H18FN5S2/c1-13-3-9-16(10-4-13)22-19-23-17(11-27-19)12-28-20-25-24-18(26(20)2)14-5-7-15(21)8-6-14/h3-11H,12H2,1-2H3,(H,22,23)
InChIKeyJKQRFGKAVPXWQJ-UHFFFAOYSA-N
XLogP5.42
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.53
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine (CID 2084716) is 4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine is Cc1ccc(Nc2nc(CSc3nnc(-c4ccc(F)cc4)n3C)cs2)cc1.
What is the InChIKey of 4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine?
The InChIKey is JKQRFGKAVPXWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5S2/c1-13-3-9-16(10-4-13)22-19-23-17(11-27-19)12-28-20-25-24-18(26(20)2)14-5-7-15(21)8-6-14/h3-11H,12H2,1-2H3,(H,22,23).
What are the key properties of 4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine?
4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine has a molecular weight of 411.53 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 2084716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).