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

C21H18F2N4O2S2 — CID 137017020

IUPAC3-[4-cyclopropyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
SMILESO=S(=O)(c1ccc(CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)cc1)C(F)F
InChIInChI=1S/C21H18F2N4O2S2/c22-20(23)31(28,29)15-9-5-13(6-10-15)12-30-21-26-25-19(27(21)14-7-8-14)17-11-24-18-4-2-1-3-16(17)18/h1-6,9-11,14,20,24H,7-8,12H2
InChIKeyPTHJDYXBALEQTQ-UHFFFAOYSA-N
MW460.53 g/mol
LogP5.05
Rot. Bonds7

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

3-[4-cyclopropyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole (PubChem CID 137017020) has the molecular formula C21H18F2N4O2S2 and a molecular weight of 460.53 g/mol. Its IUPAC name is 3-[4-cyclopropyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole.

Molecular Properties

Compound Name3-[4-cyclopropyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
PubChem CID137017020
Molecular FormulaC21H18F2N4O2S2
Molecular Weight460.53 g/mol
Exact Mass460.08
IUPAC Name3-[4-cyclopropyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
SMILESO=S(=O)(c1ccc(CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)cc1)C(F)F
InChIInChI=1S/C21H18F2N4O2S2/c22-20(23)31(28,29)15-9-5-13(6-10-15)12-30-21-26-25-19(27(21)14-7-8-14)17-11-24-18-4-2-1-3-16(17)18/h1-6,9-11,14,20,24H,7-8,12H2
InChIKeyPTHJDYXBALEQTQ-UHFFFAOYSA-N
XLogP5.05
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-cyclopropyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole with MolForge

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Related Compounds

3-[4-cyclopropyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 135724601
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 135623366
3-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,2-oxazole
CID 135623390
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide
CID 135934068
3-[4-cyclopropyl-5-(3-methylbut-2-enylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
CID 135687357
3-[4-cyclopropyl-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
CID 135623263
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
N-tert-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135724535
3-[4-cyclopropyl-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 135558697
3-[5-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-1H-indole
CID 135558754
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 135724509

Frequently Asked Questions

What is the IUPAC name of 3-[4-cyclopropyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole?
The IUPAC name of 3-[4-cyclopropyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole (CID 137017020) is 3-[4-cyclopropyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole.
What is the SMILES notation for 3-[4-cyclopropyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole?
The canonical SMILES for 3-[4-cyclopropyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole is O=S(=O)(c1ccc(CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)cc1)C(F)F.
What is the InChIKey of 3-[4-cyclopropyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole?
The InChIKey is PTHJDYXBALEQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O2S2/c22-20(23)31(28,29)15-9-5-13(6-10-15)12-30-21-26-25-19(27(21)14-7-8-14)17-11-24-18-4-2-1-3-16(17)18/h1-6,9-11,14,20,24H,7-8,12H2.
What are the key properties of 3-[4-cyclopropyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole?
3-[4-cyclopropyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole has a molecular weight of 460.53 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyclopropyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole is sourced from PubChem (CID 137017020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).