5-(5-hexylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-2,3-dimethyl-1H-indole

C24H28N4S — CID 5223985

IUPAC5-(5-hexylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-2,3-dimethyl-1H-indole
SMILESCCCCCCSc1nnc(-c2ccc3[nH]c(C)c(C)c3c2)n1-c1ccccc1
InChIInChI=1S/C24H28N4S/c1-4-5-6-10-15-29-24-27-26-23(28(24)20-11-8-7-9-12-20)19-13-14-22-21(16-19)17(2)18(3)25-22/h7-9,11-14,16,25H,4-6,10,15H2,1-3H3
InChIKeyFBXQSUPXAIZMAM-UHFFFAOYSA-N
MW404.58 g/mol
LogP6.70
Rot. Bonds8

About 5-(5-hexylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-2,3-dimethyl-1H-indole

5-(5-hexylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-2,3-dimethyl-1H-indole (PubChem CID 5223985) has the molecular formula C24H28N4S and a molecular weight of 404.58 g/mol. Its IUPAC name is 5-(5-hexylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-2,3-dimethyl-1H-indole.

Molecular Properties

Compound Name5-(5-hexylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-2,3-dimethyl-1H-indole
PubChem CID5223985
Molecular FormulaC24H28N4S
Molecular Weight404.58 g/mol
Exact Mass404.20
IUPAC Name5-(5-hexylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-2,3-dimethyl-1H-indole
SMILESCCCCCCSc1nnc(-c2ccc3[nH]c(C)c(C)c3c2)n1-c1ccccc1
InChIInChI=1S/C24H28N4S/c1-4-5-6-10-15-29-24-27-26-23(28(24)20-11-8-7-9-12-20)19-13-14-22-21(16-19)17(2)18(3)25-22/h7-9,11-14,16,25H,4-6,10,15H2,1-3H3
InChIKeyFBXQSUPXAIZMAM-UHFFFAOYSA-N
XLogP6.70
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.58
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-2,3-dimethyl-1H-indole
CID 5223987
3-butylsulfanyl-4,5-diphenyl-1,2,4-triazole
CID 4006269
3-[[4-(4-bromophenyl)-5-(2,3-dimethyl-1H-indol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 2218152
2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 3474356
3-ethylsulfanyl-4,5-diphenyl-1,2,4-triazole
CID 893283
N-hexyl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide
CID 42742379
3-butylsulfanyl-5-ethyl-4-phenyl-1,2,4-triazole
CID 17137295
1-[2-methyl-4-[5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperazin-1-yl]hexan-1-one
CID 42742671
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hexylacetamide
CID 40670280
3-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropan-1-amine
CID 134093729
3-(4-chlorophenyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole
CID 7169015
3-(4-methylphenyl)-5-(2-methylpropylsulfanyl)-4-phenyl-1,2,4-triazole
CID 866235

Frequently Asked Questions

What is the IUPAC name of 5-(5-hexylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-2,3-dimethyl-1H-indole?
The IUPAC name of 5-(5-hexylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-2,3-dimethyl-1H-indole (CID 5223985) is 5-(5-hexylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-2,3-dimethyl-1H-indole.
What is the SMILES notation for 5-(5-hexylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-2,3-dimethyl-1H-indole?
The canonical SMILES for 5-(5-hexylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-2,3-dimethyl-1H-indole is CCCCCCSc1nnc(-c2ccc3[nH]c(C)c(C)c3c2)n1-c1ccccc1.
What is the InChIKey of 5-(5-hexylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-2,3-dimethyl-1H-indole?
The InChIKey is FBXQSUPXAIZMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4S/c1-4-5-6-10-15-29-24-27-26-23(28(24)20-11-8-7-9-12-20)19-13-14-22-21(16-19)17(2)18(3)25-22/h7-9,11-14,16,25H,4-6,10,15H2,1-3H3.
What are the key properties of 5-(5-hexylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-2,3-dimethyl-1H-indole?
5-(5-hexylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-2,3-dimethyl-1H-indole has a molecular weight of 404.58 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-hexylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-2,3-dimethyl-1H-indole is sourced from PubChem (CID 5223985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).