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

C27H24FN5OS2 — CID 2496531

IUPAC4-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
SMILESCCOc1ccc(-c2nnc(SCc3csc(Nc4ccc(C)cc4)n3)n2-c2ccccc2F)cc1
InChIInChI=1S/C27H24FN5OS2/c1-3-34-22-14-10-19(11-15-22)25-31-32-27(33(25)24-7-5-4-6-23(24)28)36-17-21-16-35-26(30-21)29-20-12-8-18(2)9-13-20/h4-16H,3,17H2,1-2H3,(H,29,30)
InChIKeyMXWXIJRREVCRFG-UHFFFAOYSA-N
MW517.66 g/mol
LogP7.27
Rot. Bonds9

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

4-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine (PubChem CID 2496531) has the molecular formula C27H24FN5OS2 and a molecular weight of 517.66 g/mol. Its IUPAC name is 4-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
PubChem CID2496531
Molecular FormulaC27H24FN5OS2
Molecular Weight517.66 g/mol
Exact Mass517.14
IUPAC Name4-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
SMILESCCOc1ccc(-c2nnc(SCc3csc(Nc4ccc(C)cc4)n3)n2-c2ccccc2F)cc1
InChIInChI=1S/C27H24FN5OS2/c1-3-34-22-14-10-19(11-15-22)25-31-32-27(33(25)24-7-5-4-6-23(24)28)36-17-21-16-35-26(30-21)29-20-12-8-18(2)9-13-20/h4-16H,3,17H2,1-2H3,(H,29,30)
InChIKeyMXWXIJRREVCRFG-UHFFFAOYSA-N
XLogP7.27
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.66
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-{[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamide
CID 12005916
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-(4-phenyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 651199
2-{5-[(4-Methoxy-phenylamino)-methyl]-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl}-N-(4-phenyl-thiazol-2-yl)-acetamide
CID 1136046
4-({[5-(4-methoxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}methyl)-1,3-thiazol-2-amine
CID 1300486
N-(1,3-benzothiazol-2-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]thio]acetamide
CID 2196287
2-((3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio)-N-(6-methylbenzo[d]thiazol-2-yl)acetamide
CID 12005911
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-(5-phenoxymethyl-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 645998
2-[3-(ethylsulfanyl)-5-(4-methoxyphenyl)-1H-1,2,4-triazol-1-yl]-1,3-benzothiazole
CID 663538
2-[4-(4-Methoxy-phenyl)-5-(p-tolylamino-methyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(4-phenyl-thiazol-2-yl)-acetamide
CID 1130311
N-(4-ethoxyphenyl)-2-((5-phenylthiazolo[2,3-c][1,2,4]triazol-3-yl)thio)acetamide
CID 1179262
4-(3-fluoro-4-methoxyphenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine
CID 1355190
N-(1,3-benzothiazol-2-yl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2197444

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine (CID 2496531) is 4-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine is CCOc1ccc(-c2nnc(SCc3csc(Nc4ccc(C)cc4)n3)n2-c2ccccc2F)cc1.
What is the InChIKey of 4-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine?
The InChIKey is MXWXIJRREVCRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5OS2/c1-3-34-22-14-10-19(11-15-22)25-31-32-27(33(25)24-7-5-4-6-23(24)28)36-17-21-16-35-26(30-21)29-20-12-8-18(2)9-13-20/h4-16H,3,17H2,1-2H3,(H,29,30).
What are the key properties of 4-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine?
4-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine has a molecular weight of 517.66 g/mol, XLogP of 7.27, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 2496531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).