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

C25H26N6OS — CID 142471707

IUPAC3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
SMILESCOc1cccc(CSc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)c1
InChIInChI=1S/C25H26N6OS/c1-32-21-8-4-6-18(12-21)16-33-25-30-29-24(31(25)11-5-7-20-15-26-17-28-20)13-19-14-27-23-10-3-2-9-22(19)23/h2-4,6,8-10,12,14-15,17,27H,5,7,11,13,16H2,1H3,(H,26,28)
InChIKeySLFPAKOGLFMMSC-UHFFFAOYSA-N
MW458.59 g/mol
LogP5.01
Rot. Bonds10

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

3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole (PubChem CID 142471707) has the molecular formula C25H26N6OS and a molecular weight of 458.59 g/mol. Its IUPAC name is 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole.

Molecular Properties

Compound Name3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
PubChem CID142471707
Molecular FormulaC25H26N6OS
Molecular Weight458.59 g/mol
Exact Mass458.19
IUPAC Name3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
SMILESCOc1cccc(CSc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)c1
InChIInChI=1S/C25H26N6OS/c1-32-21-8-4-6-18(12-21)16-33-25-30-29-24(31(25)11-5-7-20-15-26-17-28-20)13-19-14-27-23-10-3-2-9-22(19)23/h2-4,6,8-10,12,14-15,17,27H,5,7,11,13,16H2,1H3,(H,26,28)
InChIKeySLFPAKOGLFMMSC-UHFFFAOYSA-N
XLogP5.01
TPSA84.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole
CID 142471801
6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(3-methoxyphenyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 142471857
3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 168271257
6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 168279197
3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 168280914
6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 168296886
2-({[4-ethyl-5-(2-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1H-benzimidazole
CID 665365
2-[4-Allyl-5-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanylmethyl]-1H-benzoimidazole
CID 1241061
N-[(R)-2-(1H-Indol-3-yl)-1-(4-phenyl-1H-imidazol-2-yl)-ethyl]-4-methoxy-benzamidine
CID 10094509
(R)-N-(1-(5-(2-(1H-indol-3-yl)ethyl)-4-(3-methoxybenzyl)-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-amino-2-methylpropanamide
CID 16113580
(R)-N-(1-(5-(3-(1H-indol-3-yl)propyl)-4-(3-methoxybenzyl)-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-amino-2-methylpropanamide
CID 16113693
3-[[5-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole
CID 142471655

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
The IUPAC name of 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole (CID 142471707) is 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methoxyphenyl)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-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
The canonical SMILES for 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole is COc1cccc(CSc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)c1.
What is the InChIKey of 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
The InChIKey is SLFPAKOGLFMMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6OS/c1-32-21-8-4-6-18(12-21)16-33-25-30-29-24(31(25)11-5-7-20-15-26-17-28-20)13-19-14-27-23-10-3-2-9-22(19)23/h2-4,6,8-10,12,14-15,17,27H,5,7,11,13,16H2,1H3,(H,26,28).
What are the key properties of 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole has a molecular weight of 458.59 g/mol, XLogP of 5.01, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole is sourced from PubChem (CID 142471707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).