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

C24H24N6S — CID 142471762

IUPAC3-[[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
SMILESc1ccc(CSc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)cc1
InChIInChI=1S/C24H24N6S/c1-2-7-18(8-3-1)16-31-24-29-28-23(30(24)12-6-9-20-15-25-17-27-20)13-19-14-26-22-11-5-4-10-21(19)22/h1-5,7-8,10-11,14-15,17,26H,6,9,12-13,16H2,(H,25,27)
InChIKeyBIONBJOGRGDPKU-UHFFFAOYSA-N
MW428.57 g/mol
LogP5.00
Rot. Bonds9

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

3-[[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole (PubChem CID 142471762) has the molecular formula C24H24N6S and a molecular weight of 428.57 g/mol. Its IUPAC name is 3-[[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole.

Molecular Properties

Compound Name3-[[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
PubChem CID142471762
Molecular FormulaC24H24N6S
Molecular Weight428.57 g/mol
Exact Mass428.18
IUPAC Name3-[[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
SMILESc1ccc(CSc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)cc1
InChIInChI=1S/C24H24N6S/c1-2-7-18(8-3-1)16-31-24-29-28-23(30(24)12-6-9-20-15-25-17-27-20)13-19-14-26-22-11-5-4-10-21(19)22/h1-5,7-8,10-11,14-15,17,26H,6,9,12-13,16H2,(H,25,27)
InChIKeyBIONBJOGRGDPKU-UHFFFAOYSA-N
XLogP5.00
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

1H-Benzimidazol-2-ylmethyl 4-(4-chlorophenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-YL sulfide
CID 1242300
N-(1H-indol-3-ylmethylideneamino)-1H-benzimidazol-2-amine
CID 2850534
5-[3-[6-(cyclohexylamino)pyrazin-2-yl]-1H-indol-5-yl]-1,3,4-thiadiazol-2-amine
CID 68356855
1H-Indole-3-carboxaldehyde 1H-Benzimidazol-2-ylhydrazone
CID 135451354
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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
The IUPAC name of 3-[[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole (CID 142471762) is 3-[[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole.
What is the SMILES notation for 3-[[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
The canonical SMILES for 3-[[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole is c1ccc(CSc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)cc1.
What is the InChIKey of 3-[[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
The InChIKey is BIONBJOGRGDPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6S/c1-2-7-18(8-3-1)16-31-24-29-28-23(30(24)12-6-9-20-15-25-17-27-20)13-19-14-26-22-11-5-4-10-21(19)22/h1-5,7-8,10-11,14-15,17,26H,6,9,12-13,16H2,(H,25,27).
What are the key properties of 3-[[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
3-[[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole has a molecular weight of 428.57 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole is sourced from PubChem (CID 142471762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).