1-(1-adamantyl)-2-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C28H28N4OS — CID 3346025

IUPAC1-(1-adamantyl)-2-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H28N4OS/c33-25(28-13-18-10-19(14-28)12-20(11-18)15-28)17-34-27-31-30-26(32(27)21-6-2-1-3-7-21)23-16-29-24-9-5-4-8-22(23)24/h1-9,16,18-20,29H,10-15,17H2
InChIKeyHAEKPSDTNSBACQ-UHFFFAOYSA-N
MW468.63 g/mol
LogP6.29
Rot. Bonds6

About 1-(1-adamantyl)-2-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(1-adamantyl)-2-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 3346025) has the molecular formula C28H28N4OS and a molecular weight of 468.63 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID3346025
Molecular FormulaC28H28N4OS
Molecular Weight468.63 g/mol
Exact Mass468.20
IUPAC Name1-(1-adamantyl)-2-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H28N4OS/c33-25(28-13-18-10-19(14-28)12-20(11-18)15-28)17-34-27-31-30-26(32(27)21-6-2-1-3-7-21)23-16-29-24-9-5-4-8-22(23)24/h1-9,16,18-20,29H,10-15,17H2
InChIKeyHAEKPSDTNSBACQ-UHFFFAOYSA-N
XLogP6.29
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.63
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(1-adamantyl)-2-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

2-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 172640667
1-(2-ethylpiperidin-1-yl)-2-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 135840928
2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxyacetamide
CID 135731941
1-(1-adamantyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2974219
1-(1-adamantyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16513967
N-benzyl-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135710413
2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
CID 135710288
2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3597795
5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazole-3-thiolate
CID 4963878
1-(1-adamantyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3639977
2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 2345569
ethyl 4-[2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 4154800

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(1-adamantyl)-2-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 3346025) is 1-(1-adamantyl)-2-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(1-adamantyl)-2-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is HAEKPSDTNSBACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4OS/c33-25(28-13-18-10-19(14-28)12-20(11-18)15-28)17-34-27-31-30-26(32(27)21-6-2-1-3-7-21)23-16-29-24-9-5-4-8-22(23)24/h1-9,16,18-20,29H,10-15,17H2.
What are the key properties of 1-(1-adamantyl)-2-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(1-adamantyl)-2-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 468.63 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 3346025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).