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

C21H26ClN3S — CID 59656057

IUPAC3-(1-adamantyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(SCc2ccc(Cl)cc2)nnc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H26ClN3S/c1-2-25-19(21-10-15-7-16(11-21)9-17(8-15)12-21)23-24-20(25)26-13-14-3-5-18(22)6-4-14/h3-6,15-17H,2,7-13H2,1H3
InChIKeyWVDOTFNOOANMDR-UHFFFAOYSA-N
MW387.98 g/mol
LogP5.71
Rot. Bonds5

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

3-(1-adamantyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole (PubChem CID 59656057) has the molecular formula C21H26ClN3S and a molecular weight of 387.98 g/mol. Its IUPAC name is 3-(1-adamantyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(1-adamantyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
PubChem CID59656057
Molecular FormulaC21H26ClN3S
Molecular Weight387.98 g/mol
Exact Mass387.15
IUPAC Name3-(1-adamantyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(SCc2ccc(Cl)cc2)nnc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H26ClN3S/c1-2-25-19(21-10-15-7-16(11-21)9-17(8-15)12-21)23-24-20(25)26-13-14-3-5-18(22)6-4-14/h3-6,15-17H,2,7-13H2,1H3
InChIKeyWVDOTFNOOANMDR-UHFFFAOYSA-N
XLogP5.71
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.98
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-adamantyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 15684355
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 3881019
4-chloro-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline
CID 1082168
1-(1-adamantyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3363188
3-(1-adamantyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole;3-(1-adamantyl)-4-ethyl-1H-1,2,4-triazole-5-thione;deuterium monohydride
CID 161228801
3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 1483476
3-(1-adamantylmethyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 17303519
3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 3812547
1-[2-[3-(1-adamantyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]ethyl]piperidine
CID 59656194
3-(1-adamantyl)-5-ethylsulfanyl-1,2,4-triazol-4-amine
CID 59656046
3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 17301882
3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazole
CID 17381684

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-(1-adamantyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole (CID 59656057) is 3-(1-adamantyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-(1-adamantyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-(1-adamantyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole is CCn1c(SCc2ccc(Cl)cc2)nnc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
The InChIKey is WVDOTFNOOANMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3S/c1-2-25-19(21-10-15-7-16(11-21)9-17(8-15)12-21)23-24-20(25)26-13-14-3-5-18(22)6-4-14/h3-6,15-17H,2,7-13H2,1H3.
What are the key properties of 3-(1-adamantyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
3-(1-adamantyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole has a molecular weight of 387.98 g/mol, XLogP of 5.71, 5 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-ethyl-1,2,4-triazole is sourced from PubChem (CID 59656057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).