3-[4-cyclopropyl-5-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]-1H-indole

C21H19FN4S — CID 136920143

IUPAC3-[4-cyclopropyl-5-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]-1H-indole
SMILESC[C@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)c1ccc(F)cc1
InChIInChI=1S/C21H19FN4S/c1-13(14-6-8-15(22)9-7-14)27-21-25-24-20(26(21)16-10-11-16)18-12-23-19-5-3-2-4-17(18)19/h2-9,12-13,16,23H,10-11H2,1H3/t13-/m0/s1
InChIKeyVRLYDOCHCZWWMN-ZDUSSCGKSA-N
MW378.48 g/mol
LogP5.75
Rot. Bonds5

About 3-[4-cyclopropyl-5-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]-1H-indole

3-[4-cyclopropyl-5-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]-1H-indole (PubChem CID 136920143) has the molecular formula C21H19FN4S and a molecular weight of 378.48 g/mol. Its IUPAC name is 3-[4-cyclopropyl-5-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]-1H-indole.

Molecular Properties

Compound Name3-[4-cyclopropyl-5-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]-1H-indole
PubChem CID136920143
Molecular FormulaC21H19FN4S
Molecular Weight378.48 g/mol
Exact Mass378.13
IUPAC Name3-[4-cyclopropyl-5-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]-1H-indole
SMILESC[C@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)c1ccc(F)cc1
InChIInChI=1S/C21H19FN4S/c1-13(14-6-8-15(22)9-7-14)27-21-25-24-20(26(21)16-10-11-16)18-12-23-19-5-3-2-4-17(18)19/h2-9,12-13,16,23H,10-11H2,1H3/t13-/m0/s1
InChIKeyVRLYDOCHCZWWMN-ZDUSSCGKSA-N
XLogP5.75
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.48
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-cyclopropyl-5-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]-1H-indole with MolForge

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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-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
CID 135623263
(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
3-[4-cyclopropyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 135724601
(2R)-N-tert-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 135892398
(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-(methylcarbamoyl)propanamide
CID 135724584
(2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 135840129
(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
(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

Frequently Asked Questions

What is the IUPAC name of 3-[4-cyclopropyl-5-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]-1H-indole?
The IUPAC name of 3-[4-cyclopropyl-5-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]-1H-indole (CID 136920143) is 3-[4-cyclopropyl-5-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]-1H-indole.
What is the SMILES notation for 3-[4-cyclopropyl-5-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]-1H-indole?
The canonical SMILES for 3-[4-cyclopropyl-5-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]-1H-indole is C[C@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)c1ccc(F)cc1.
What is the InChIKey of 3-[4-cyclopropyl-5-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]-1H-indole?
The InChIKey is VRLYDOCHCZWWMN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H19FN4S/c1-13(14-6-8-15(22)9-7-14)27-21-25-24-20(26(21)16-10-11-16)18-12-23-19-5-3-2-4-17(18)19/h2-9,12-13,16,23H,10-11H2,1H3/t13-/m0/s1.
What are the key properties of 3-[4-cyclopropyl-5-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]-1H-indole?
3-[4-cyclopropyl-5-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]-1H-indole has a molecular weight of 378.48 g/mol, XLogP of 5.75, 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-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]-1H-indole is sourced from PubChem (CID 136920143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).