3-(1-adamantylmethylsulfanyl)-4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazole

C25H23Cl3FN3S — CID 3910479

IUPAC3-(1-adamantylmethylsulfanyl)-4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazole
SMILESFc1ccc(-n2c(SCC34CC5CC(CC(C5)C3)C4)nnc2-c2ccc(Cl)cc2Cl)cc1Cl
InChIInChI=1S/C25H23Cl3FN3S/c26-17-1-3-19(20(27)8-17)23-30-31-24(32(23)18-2-4-22(29)21(28)9-18)33-13-25-10-14-5-15(11-25)7-16(6-14)12-25/h1-4,8-9,14-16H,5-7,10-13H2
InChIKeyLEXLYUHADDVUSV-UHFFFAOYSA-N
MW522.90 g/mol
LogP8.34
Rot. Bonds5

About 3-(1-adamantylmethylsulfanyl)-4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazole

3-(1-adamantylmethylsulfanyl)-4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazole (PubChem CID 3910479) has the molecular formula C25H23Cl3FN3S and a molecular weight of 522.90 g/mol. Its IUPAC name is 3-(1-adamantylmethylsulfanyl)-4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(1-adamantylmethylsulfanyl)-4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazole
PubChem CID3910479
Molecular FormulaC25H23Cl3FN3S
Molecular Weight522.90 g/mol
Exact Mass521.07
IUPAC Name3-(1-adamantylmethylsulfanyl)-4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazole
SMILESFc1ccc(-n2c(SCC34CC5CC(CC(C5)C3)C4)nnc2-c2ccc(Cl)cc2Cl)cc1Cl
InChIInChI=1S/C25H23Cl3FN3S/c26-17-1-3-19(20(27)8-17)23-30-31-24(32(23)18-2-4-22(29)21(28)9-18)33-13-25-10-14-5-15(11-25)7-16(6-14)12-25/h1-4,8-9,14-16H,5-7,10-13H2
InChIKeyLEXLYUHADDVUSV-UHFFFAOYSA-N
XLogP8.34
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.90
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 16533684
2-[[4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide
CID 16533682
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1106133
N-(1-adamantylmethyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4830155
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 24565473
2-[[5-amino-4-(3-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64571343
3-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazole
CID 166429491
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 42979140
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide
CID 112768368
4-(3-chloro-4-methoxyphenyl)-3-(5-chloro-2-methoxyphenyl)-5-propylsulfanyl-1,2,4-triazole
CID 4018016
2-[[5-(2,4-dichlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone
CID 2424534
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazole
CID 19728800

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantylmethylsulfanyl)-4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazole?
The IUPAC name of 3-(1-adamantylmethylsulfanyl)-4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazole (CID 3910479) is 3-(1-adamantylmethylsulfanyl)-4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(1-adamantylmethylsulfanyl)-4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazole?
The canonical SMILES for 3-(1-adamantylmethylsulfanyl)-4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazole is Fc1ccc(-n2c(SCC34CC5CC(CC(C5)C3)C4)nnc2-c2ccc(Cl)cc2Cl)cc1Cl.
What is the InChIKey of 3-(1-adamantylmethylsulfanyl)-4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazole?
The InChIKey is LEXLYUHADDVUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl3FN3S/c26-17-1-3-19(20(27)8-17)23-30-31-24(32(23)18-2-4-22(29)21(28)9-18)33-13-25-10-14-5-15(11-25)7-16(6-14)12-25/h1-4,8-9,14-16H,5-7,10-13H2.
What are the key properties of 3-(1-adamantylmethylsulfanyl)-4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazole?
3-(1-adamantylmethylsulfanyl)-4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazole has a molecular weight of 522.90 g/mol, XLogP of 8.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantylmethylsulfanyl)-4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazole is sourced from PubChem (CID 3910479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).