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

C42H35FN6S — CID 142471778

IUPAC2-[5-benzylsulfanyl-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]-5-fluoro-1H-indole
SMILESFc1ccc2[nH]c(-c3nnc(SCc4ccccc4)n3CCCc3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)cc2c1
InChIInChI=1S/C42H35FN6S/c43-36-23-24-38-32(26-36)27-39(45-38)40-46-47-41(50-29-31-14-5-1-6-15-31)49(40)25-13-22-37-28-48(30-44-37)42(33-16-7-2-8-17-33,34-18-9-3-10-19-34)35-20-11-4-12-21-35/h1-12,14-21,23-24,26-28,30,45H,13,22,25,29H2
InChIKeySDMGUFMQTAVRRJ-UHFFFAOYSA-N
MW674.85 g/mol
LogP9.53
Rot. Bonds12

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

2-[5-benzylsulfanyl-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]-5-fluoro-1H-indole (PubChem CID 142471778) has the molecular formula C42H35FN6S and a molecular weight of 674.85 g/mol. Its IUPAC name is 2-[5-benzylsulfanyl-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]-5-fluoro-1H-indole.

Molecular Properties

Compound Name2-[5-benzylsulfanyl-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]-5-fluoro-1H-indole
PubChem CID142471778
Molecular FormulaC42H35FN6S
Molecular Weight674.85 g/mol
Exact Mass674.26
IUPAC Name2-[5-benzylsulfanyl-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]-5-fluoro-1H-indole
SMILESFc1ccc2[nH]c(-c3nnc(SCc4ccccc4)n3CCCc3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)cc2c1
InChIInChI=1S/C42H35FN6S/c43-36-23-24-38-32(26-36)27-39(45-38)40-46-47-41(50-29-31-14-5-1-6-15-31)49(40)25-13-22-37-28-48(30-44-37)42(33-16-7-2-8-17-33,34-18-9-3-10-19-34)35-20-11-4-12-21-35/h1-12,14-21,23-24,26-28,30,45H,13,22,25,29H2
InChIKeySDMGUFMQTAVRRJ-UHFFFAOYSA-N
XLogP9.53
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.85
LogP ≤ 59.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-[5-[(3-bromophenyl)methylsulfanyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]quinoline
CID 142471837
3-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
CID 142471690
3-[2-(4-fluorophenyl)ethyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1H-1,2,4-triazole-5-thione
CID 142471861
3-benzylsulfanyl-5-naphthalen-1-yl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazole;3-benzylsulfanyl-5-naphthalen-2-yl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazole;2-[5-benzylsulfanyl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]-5-fluoro-1H-indole;2-[5-benzylsulfanyl-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline;2-[5-[2-(1H-indol-3-yl)ethylsulfanyl]-4-[3-(3H-pyrrol-5-yl)propyl]-1,2,4-triazol-3-yl]quinoline
CID 158087418
sodium 3-(1-tritylimidazol-4-yl)propan-1-olate
CID 23682245
3-[(4-fluorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazole
CID 19717972
4-benzyl-3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazole
CID 3965508
3-[(3-fluorophenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole
CID 126093238
3-benzylsulfanyl-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 2358983
4-benzyl-3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 112774208
3-(4-methoxyphenyl)-4-(2-phenylethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 2436128
3-benzylsulfanyl-5-phenyl-4-propyl-1,2,4-triazole
CID 126096377

Frequently Asked Questions

What is the IUPAC name of 2-[5-benzylsulfanyl-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]-5-fluoro-1H-indole?
The IUPAC name of 2-[5-benzylsulfanyl-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]-5-fluoro-1H-indole (CID 142471778) is 2-[5-benzylsulfanyl-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]-5-fluoro-1H-indole.
What is the SMILES notation for 2-[5-benzylsulfanyl-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]-5-fluoro-1H-indole?
The canonical SMILES for 2-[5-benzylsulfanyl-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]-5-fluoro-1H-indole is Fc1ccc2[nH]c(-c3nnc(SCc4ccccc4)n3CCCc3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)cc2c1.
What is the InChIKey of 2-[5-benzylsulfanyl-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]-5-fluoro-1H-indole?
The InChIKey is SDMGUFMQTAVRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35FN6S/c43-36-23-24-38-32(26-36)27-39(45-38)40-46-47-41(50-29-31-14-5-1-6-15-31)49(40)25-13-22-37-28-48(30-44-37)42(33-16-7-2-8-17-33,34-18-9-3-10-19-34)35-20-11-4-12-21-35/h1-12,14-21,23-24,26-28,30,45H,13,22,25,29H2.
What are the key properties of 2-[5-benzylsulfanyl-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]-5-fluoro-1H-indole?
2-[5-benzylsulfanyl-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]-5-fluoro-1H-indole has a molecular weight of 674.85 g/mol, XLogP of 9.53, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-benzylsulfanyl-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]-5-fluoro-1H-indole is sourced from PubChem (CID 142471778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).