3-(1-adamantyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

C20H24ClN3S — CID 15684355

IUPAC3-(1-adamantyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2ccc(Cl)cc2)nnc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H24ClN3S/c1-24-18(20-9-14-6-15(10-20)8-16(7-14)11-20)22-23-19(24)25-12-13-2-4-17(21)5-3-13/h2-5,14-16H,6-12H2,1H3
InChIKeyYOOLHAXDUFNXPS-UHFFFAOYSA-N
MW373.95 g/mol
LogP5.23
Rot. Bonds4

About 3-(1-adamantyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

3-(1-adamantyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 15684355) has the molecular formula C20H24ClN3S and a molecular weight of 373.95 g/mol. Its IUPAC name is 3-(1-adamantyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(1-adamantyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID15684355
Molecular FormulaC20H24ClN3S
Molecular Weight373.95 g/mol
Exact Mass373.14
IUPAC Name3-(1-adamantyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2ccc(Cl)cc2)nnc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H24ClN3S/c1-24-18(20-9-14-6-15(10-20)8-16(7-14)11-20)22-23-19(24)25-12-13-2-4-17(21)5-3-13/h2-5,14-16H,6-12H2,1H3
InChIKeyYOOLHAXDUFNXPS-UHFFFAOYSA-N
XLogP5.23
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.95
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-adamantyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 59656057
3-[(4-chlorophenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2550386
3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazole
CID 17382752
3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazole
CID 17383799
3-(4-chlorophenyl)-4-methyl-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazole
CID 7210417
3-[(4-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 580582
3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazole
CID 4679311
4-chloro-N-[[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline
CID 1156393
2-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4,6-dimethoxypyrimidine
CID 5108642
3-(1-adamantyl)-5-ethylsulfanyl-1,2,4-triazol-4-amine
CID 59656046
3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(4-nitrophenyl)-1,2,4-triazole
CID 1123980
3-[1-(2-chlorophenoxy)ethyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19638508

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(1-adamantyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (CID 15684355) is 3-(1-adamantyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(1-adamantyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(1-adamantyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is Cn1c(SCc2ccc(Cl)cc2)nnc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is YOOLHAXDUFNXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3S/c1-24-18(20-9-14-6-15(10-20)8-16(7-14)11-20)22-23-19(24)25-12-13-2-4-17(21)5-3-13/h2-5,14-16H,6-12H2,1H3.
What are the key properties of 3-(1-adamantyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
3-(1-adamantyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 373.95 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 15684355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).