3-[4-cyclopropyl-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole

C21H20N4S — CID 135623263

IUPAC3-[4-cyclopropyl-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
SMILESCC(Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)c1ccccc1
InChIInChI=1S/C21H20N4S/c1-14(15-7-3-2-4-8-15)26-21-24-23-20(25(21)16-11-12-16)18-13-22-19-10-6-5-9-17(18)19/h2-10,13-14,16,22H,11-12H2,1H3
InChIKeyVMXZNQQSLDFPKY-UHFFFAOYSA-N
MW360.49 g/mol
LogP5.61
Rot. Bonds5

About 3-[4-cyclopropyl-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole

3-[4-cyclopropyl-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole (PubChem CID 135623263) has the molecular formula C21H20N4S and a molecular weight of 360.49 g/mol. Its IUPAC name is 3-[4-cyclopropyl-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole.

Molecular Properties

Compound Name3-[4-cyclopropyl-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
PubChem CID135623263
Molecular FormulaC21H20N4S
Molecular Weight360.49 g/mol
Exact Mass360.14
IUPAC Name3-[4-cyclopropyl-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
SMILESCC(Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)c1ccccc1
InChIInChI=1S/C21H20N4S/c1-14(15-7-3-2-4-8-15)26-21-24-23-20(25(21)16-11-12-16)18-13-22-19-10-6-5-9-17(18)19/h2-10,13-14,16,22H,11-12H2,1H3
InChIKeyVMXZNQQSLDFPKY-UHFFFAOYSA-N
XLogP5.61
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-cyclopropyl-5-[1-(4-fluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 135623392
3-[4-cyclopropyl-5-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]-1H-indole
CID 136920143
(2S)-N-cyclopropyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 135724608
3-butyl-5-[1-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 135959599
(2R)-N-tert-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 135892398
(2R)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 136772177
(2R)-N-cyclohexyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 135724611
(2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 135840129
(2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 135724584
(2R)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 135724585
3-[4-cyclopropyl-5-(3-methylbut-2-enylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
CID 135687357
(2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 135892354

Frequently Asked Questions

What is the IUPAC name of 3-[4-cyclopropyl-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole?
The IUPAC name of 3-[4-cyclopropyl-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole (CID 135623263) is 3-[4-cyclopropyl-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole.
What is the SMILES notation for 3-[4-cyclopropyl-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole?
The canonical SMILES for 3-[4-cyclopropyl-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole is CC(Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)c1ccccc1.
What is the InChIKey of 3-[4-cyclopropyl-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole?
The InChIKey is VMXZNQQSLDFPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4S/c1-14(15-7-3-2-4-8-15)26-21-24-23-20(25(21)16-11-12-16)18-13-22-19-10-6-5-9-17(18)19/h2-10,13-14,16,22H,11-12H2,1H3.
What are the key properties of 3-[4-cyclopropyl-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole?
3-[4-cyclopropyl-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole has a molecular weight of 360.49 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyclopropyl-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole is sourced from PubChem (CID 135623263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).