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

C20H18FN5S2 — CID 2565484

IUPAC3-[(2-fluorophenyl)methyl]-5-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCc1ccc(-c2nc(CSc3nnc(Cc4ccccc4F)n3N)cs2)cc1
InChIInChI=1S/C20H18FN5S2/c1-13-6-8-14(9-7-13)19-23-16(11-27-19)12-28-20-25-24-18(26(20)22)10-15-4-2-3-5-17(15)21/h2-9,11H,10,12,22H2,1H3
InChIKeyOJEBBGQFVBOYGC-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.45
Rot. Bonds6

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

3-[(2-fluorophenyl)methyl]-5-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 2565484) has the molecular formula C20H18FN5S2 and a molecular weight of 411.53 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-5-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl]-5-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID2565484
Molecular FormulaC20H18FN5S2
Molecular Weight411.53 g/mol
Exact Mass411.10
IUPAC Name3-[(2-fluorophenyl)methyl]-5-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCc1ccc(-c2nc(CSc3nnc(Cc4ccccc4F)n3N)cs2)cc1
InChIInChI=1S/C20H18FN5S2/c1-13-6-8-14(9-7-13)19-23-16(11-27-19)12-28-20-25-24-18(26(20)22)10-15-4-2-3-5-17(15)21/h2-9,11H,10,12,22H2,1H3
InChIKeyOJEBBGQFVBOYGC-UHFFFAOYSA-N
XLogP4.45
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(2-Phenyl-1,3-thiazol-4-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 2122833
4-(4-methylphenyl)-N-[(E)-1-(2-phenyl-1,3-thiazol-4-yl)ethylideneamino]-1,3-thiazol-2-amine
CID 5704076
3-(((2-Methylthiazol-4-yl)methyl)thio)-5-(p-tolyl)thiazolo[2,3-c][1,2,4]triazole
CID 1179308
allyl 4-methyl-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4H-1,2,4-triazol-3-yl sulfide
CID 3535025
3-Ethyl-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 121013902
2-phenyl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 2079023
4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
CID 2084716
4-[5-Benzylsulfanyl-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole
CID 2744098
3-(4-Isopropylthiazol-2-yl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 46203174
3-(4-Isopropylthiazol-2-yl)-6-(p-tolyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 46203477
3-(4-Isopropylthiazol-2-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 49844563
3-(4-Isopropylthiazol-2-yl)-6-p-tolyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 49844564

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl]-5-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(2-fluorophenyl)methyl]-5-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine (CID 2565484) is 3-[(2-fluorophenyl)methyl]-5-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-5-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(2-fluorophenyl)methyl]-5-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine is Cc1ccc(-c2nc(CSc3nnc(Cc4ccccc4F)n3N)cs2)cc1.
What is the InChIKey of 3-[(2-fluorophenyl)methyl]-5-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is OJEBBGQFVBOYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5S2/c1-13-6-8-14(9-7-13)19-23-16(11-27-19)12-28-20-25-24-18(26(20)22)10-15-4-2-3-5-17(15)21/h2-9,11H,10,12,22H2,1H3.
What are the key properties of 3-[(2-fluorophenyl)methyl]-5-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
3-[(2-fluorophenyl)methyl]-5-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 411.53 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl]-5-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 2565484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).