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

C26H22FN5S2 — CID 5181401

IUPAC4-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
SMILESCc1ccc(Nc2nc(CSc3nnc(-c4ccccc4F)n3-c3ccc(C)cc3)cs2)cc1
InChIInChI=1S/C26H22FN5S2/c1-17-7-11-19(12-8-17)28-25-29-20(15-33-25)16-34-26-31-30-24(22-5-3-4-6-23(22)27)32(26)21-13-9-18(2)10-14-21/h3-15H,16H2,1-2H3,(H,28,29)
InChIKeyAUCVNIYLLHUWPQ-UHFFFAOYSA-N
MW487.63 g/mol
LogP7.18
Rot. Bonds7

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

4-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine (PubChem CID 5181401) has the molecular formula C26H22FN5S2 and a molecular weight of 487.63 g/mol. Its IUPAC name is 4-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
PubChem CID5181401
Molecular FormulaC26H22FN5S2
Molecular Weight487.63 g/mol
Exact Mass487.13
IUPAC Name4-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
SMILESCc1ccc(Nc2nc(CSc3nnc(-c4ccccc4F)n3-c3ccc(C)cc3)cs2)cc1
InChIInChI=1S/C26H22FN5S2/c1-17-7-11-19(12-8-17)28-25-29-20(15-33-25)16-34-26-31-30-24(22-5-3-4-6-23(22)27)32(26)21-13-9-18(2)10-14-21/h3-15H,16H2,1-2H3,(H,28,29)
InChIKeyAUCVNIYLLHUWPQ-UHFFFAOYSA-N
XLogP7.18
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine
CID 24678314
3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7206291
5-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-1,2,4-oxadiazole
CID 51330273
3-[(2,5-difluorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7206691
4-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
CID 7161395
N-[4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 37078187
4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
CID 7830040
4-[(4-chlorophenyl)sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
CID 7892282
3-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide
CID 56528995
N-(4-methylphenyl)-4-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine
CID 7603403
N-[4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 112779793
5-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 46479318

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine (CID 5181401) is 4-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine is Cc1ccc(Nc2nc(CSc3nnc(-c4ccccc4F)n3-c3ccc(C)cc3)cs2)cc1.
What is the InChIKey of 4-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine?
The InChIKey is AUCVNIYLLHUWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5S2/c1-17-7-11-19(12-8-17)28-25-29-20(15-33-25)16-34-26-31-30-24(22-5-3-4-6-23(22)27)32(26)21-13-9-18(2)10-14-21/h3-15H,16H2,1-2H3,(H,28,29).
What are the key properties of 4-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine?
4-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine has a molecular weight of 487.63 g/mol, XLogP of 7.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 5181401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).