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

C23H22N6S — CID 142471688

IUPAC3-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-1H-indole
SMILESc1ccc(CSc2nnc(-c3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)cc1
InChIInChI=1S/C23H22N6S/c1-2-7-17(8-3-1)15-30-23-28-27-22(20-14-25-21-11-5-4-10-19(20)21)29(23)12-6-9-18-13-24-16-26-18/h1-5,7-8,10-11,13-14,16,25H,6,9,12,15H2,(H,24,26)
InChIKeyXKHKWXZJTYCOJC-UHFFFAOYSA-N
MW414.54 g/mol
LogP5.07
Rot. Bonds8

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

3-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-1H-indole (PubChem CID 142471688) has the molecular formula C23H22N6S and a molecular weight of 414.54 g/mol. Its IUPAC name is 3-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-1H-indole.

Molecular Properties

Compound Name3-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-1H-indole
PubChem CID142471688
Molecular FormulaC23H22N6S
Molecular Weight414.54 g/mol
Exact Mass414.16
IUPAC Name3-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-1H-indole
SMILESc1ccc(CSc2nnc(-c3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)cc1
InChIInChI=1S/C23H22N6S/c1-2-7-17(8-3-1)15-30-23-28-27-22(20-14-25-21-11-5-4-10-19(20)21)29(23)12-6-9-18-13-24-16-26-18/h1-5,7-8,10-11,13-14,16,25H,6,9,12,15H2,(H,24,26)
InChIKeyXKHKWXZJTYCOJC-UHFFFAOYSA-N
XLogP5.07
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.54
LogP ≤ 55.07
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]-1H-indole with MolForge

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Related Compounds

3-[4-[3-(1H-imidazol-5-yl)propyl]-5-(4-methylphenyl)sulfanyl-1,2,4-triazol-3-yl]-1H-indole
CID 163819977
2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline
CID 142471869
3-[4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 5064385
3-[4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
CID 5061070
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-[4-(2-methylphenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
CID 137258762
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-[4-cyclopropyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 135724601
5-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 135563543
5-(3-phenylpropyl)-1H-imidazole
CID 10035345
3-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-1H-indole
CID 5048396
3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-indole
CID 684975

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]-1H-indole?
The IUPAC name of 3-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-1H-indole (CID 142471688) is 3-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-1H-indole.
What is the SMILES notation for 3-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-1H-indole?
The canonical SMILES for 3-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-1H-indole is c1ccc(CSc2nnc(-c3c[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]-1H-indole?
The InChIKey is XKHKWXZJTYCOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6S/c1-2-7-17(8-3-1)15-30-23-28-27-22(20-14-25-21-11-5-4-10-19(20)21)29(23)12-6-9-18-13-24-16-26-18/h1-5,7-8,10-11,13-14,16,25H,6,9,12,15H2,(H,24,26).
What are the key properties of 3-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-1H-indole?
3-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-1H-indole has a molecular weight of 414.54 g/mol, XLogP of 5.07, 8 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]-1H-indole is sourced from PubChem (CID 142471688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).