6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(4-methylphenyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole

C24H23FN6S — CID 142471774

IUPAC6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(4-methylphenyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole
SMILESCc1ccc(Sc2nnc(Cc3c[nH]c4cc(F)ccc34)n2CCCc2cnc[nH]2)cc1
InChIInChI=1S/C24H23FN6S/c1-16-4-7-20(8-5-16)32-24-30-29-23(31(24)10-2-3-19-14-26-15-28-19)11-17-13-27-22-12-18(25)6-9-21(17)22/h4-9,12-15,27H,2-3,10-11H2,1H3,(H,26,28)
InChIKeyUTBBGIFRWFSBMA-UHFFFAOYSA-N
MW446.56 g/mol
LogP5.30
Rot. Bonds8

About 6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(4-methylphenyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole

6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(4-methylphenyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole (PubChem CID 142471774) has the molecular formula C24H23FN6S and a molecular weight of 446.56 g/mol. Its IUPAC name is 6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(4-methylphenyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole.

Molecular Properties

Compound Name6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(4-methylphenyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole
PubChem CID142471774
Molecular FormulaC24H23FN6S
Molecular Weight446.56 g/mol
Exact Mass446.17
IUPAC Name6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(4-methylphenyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole
SMILESCc1ccc(Sc2nnc(Cc3c[nH]c4cc(F)ccc34)n2CCCc2cnc[nH]2)cc1
InChIInChI=1S/C24H23FN6S/c1-16-4-7-20(8-5-16)32-24-30-29-23(31(24)10-2-3-19-14-26-15-28-19)11-17-13-27-22-12-18(25)6-9-21(17)22/h4-9,12-15,27H,2-3,10-11H2,1H3,(H,26,28)
InChIKeyUTBBGIFRWFSBMA-UHFFFAOYSA-N
XLogP5.30
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.56
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(4-methylphenyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole with MolForge

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Related Compounds

6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-pyridin-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 166927803
3-[4-[3-(1H-imidazol-5-yl)propyl]-5-(4-methylphenyl)sulfanyl-1,2,4-triazol-3-yl]-1H-indole
CID 163819977
3-[2-[5-[(3-chloro-5-methylphenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
CID 161327865
3-cyclopentylsulfanyl-5-[(4-fluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazole
CID 175639527
3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
CID 142471814
3-[[5-(2,2-dimethylpropyl)-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole
CID 142471855
3-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-1H-indole
CID 142471688
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-prop-2-enylguanidine
CID 111887875
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]urea
CID 86880994
6-fluoro-3-(3-piperazin-1-ylpropyl)-1H-indole
CID 82277487
6-fluoro-3-(3-methoxypropyl)-1H-indole
CID 91114487
6-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]-1H-indole
CID 144581327

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(4-methylphenyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole?
The IUPAC name of 6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(4-methylphenyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole (CID 142471774) is 6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(4-methylphenyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole.
What is the SMILES notation for 6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(4-methylphenyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole?
The canonical SMILES for 6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(4-methylphenyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole is Cc1ccc(Sc2nnc(Cc3c[nH]c4cc(F)ccc34)n2CCCc2cnc[nH]2)cc1.
What is the InChIKey of 6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(4-methylphenyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole?
The InChIKey is UTBBGIFRWFSBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6S/c1-16-4-7-20(8-5-16)32-24-30-29-23(31(24)10-2-3-19-14-26-15-28-19)11-17-13-27-22-12-18(25)6-9-21(17)22/h4-9,12-15,27H,2-3,10-11H2,1H3,(H,26,28).
What are the key properties of 6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(4-methylphenyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole?
6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(4-methylphenyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole has a molecular weight of 446.56 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(4-methylphenyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole is sourced from PubChem (CID 142471774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).