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

C25H26N6S — CID 142471656

IUPAC3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
SMILESCc1cccc(CSc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)c1
InChIInChI=1S/C25H26N6S/c1-18-6-4-7-19(12-18)16-32-25-30-29-24(31(25)11-5-8-21-15-26-17-28-21)13-20-14-27-23-10-3-2-9-22(20)23/h2-4,6-7,9-10,12,14-15,17,27H,5,8,11,13,16H2,1H3,(H,26,28)
InChIKeyYOOCGCBKYWAHCC-UHFFFAOYSA-N
MW442.59 g/mol
LogP5.31
Rot. Bonds9

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

3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole (PubChem CID 142471656) has the molecular formula C25H26N6S and a molecular weight of 442.59 g/mol. Its IUPAC name is 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole.

Molecular Properties

Compound Name3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
PubChem CID142471656
Molecular FormulaC25H26N6S
Molecular Weight442.59 g/mol
Exact Mass442.19
IUPAC Name3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
SMILESCc1cccc(CSc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)c1
InChIInChI=1S/C25H26N6S/c1-18-6-4-7-19(12-18)16-32-25-30-29-24(31(25)11-5-8-21-15-26-17-28-21)13-20-14-27-23-10-3-2-9-22(20)23/h2-4,6-7,9-10,12,14-15,17,27H,5,8,11,13,16H2,1H3,(H,26,28)
InChIKeyYOOCGCBKYWAHCC-UHFFFAOYSA-N
XLogP5.31
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-[6-(cyclohexylamino)pyrazin-2-yl]-1H-indol-5-yl]-1,3,4-thiadiazol-2-amine
CID 68356855
5-[3-[6-(cyclopentylamino)pyrazin-2-yl]-1H-indol-5-yl]-1,3,4-thiadiazol-2-amine
CID 68328307
5-[3-[6-(propan-2-ylamino)pyrazin-2-yl]-1H-indol-5-yl]-1,3,4-thiadiazol-2-amine
CID 90256619
3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylsulfonylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 142471678
3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 142471730
6-fluoro-3-[[5-[(6-fluoro-1H-indol-3-yl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 142471832
3-[[5-[(3-bromophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole
CID 142471848
6-fluoro-3-[[5-(4-fluorophenyl)sulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 142471873
6-fluoro-3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 142471924
6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 142471936
1H-Benzimidazol-2-ylmethyl 4-ethyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-YL sulfide
CID 663374
Benzyl-methyl-{(S)-1-[2-(5-[1,2,4]triazol-4-yl-1H-indol-3-yl)-ethyl]-pyrrolidin-2-ylmethyl}-amine
CID 10597902

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
The IUPAC name of 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole (CID 142471656) is 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole.
What is the SMILES notation for 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
The canonical SMILES for 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole is Cc1cccc(CSc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)c1.
What is the InChIKey of 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
The InChIKey is YOOCGCBKYWAHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6S/c1-18-6-4-7-19(12-18)16-32-25-30-29-24(31(25)11-5-8-21-15-26-17-28-21)13-20-14-27-23-10-3-2-9-22(20)23/h2-4,6-7,9-10,12,14-15,17,27H,5,8,11,13,16H2,1H3,(H,26,28).
What are the key properties of 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole has a molecular weight of 442.59 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole is sourced from PubChem (CID 142471656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).