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

C20H17F3N4S — CID 5064385

IUPAC3-[4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
SMILESCCn1c(SCc2ccc(C(F)(F)F)cc2)nnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C20H17F3N4S/c1-2-27-18(16-11-24-17-6-4-3-5-15(16)17)25-26-19(27)28-12-13-7-9-14(10-8-13)20(21,22)23/h3-11,24H,2,12H2,1H3
InChIKeyYKRWHZLSTOUUMR-UHFFFAOYSA-N
MW402.45 g/mol
LogP5.76
Rot. Bonds5

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

3-[4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole (PubChem CID 5064385) has the molecular formula C20H17F3N4S and a molecular weight of 402.45 g/mol. Its IUPAC name is 3-[4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole.

Molecular Properties

Compound Name3-[4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
PubChem CID5064385
Molecular FormulaC20H17F3N4S
Molecular Weight402.45 g/mol
Exact Mass402.11
IUPAC Name3-[4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
SMILESCCn1c(SCc2ccc(C(F)(F)F)cc2)nnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C20H17F3N4S/c1-2-27-18(16-11-24-17-6-4-3-5-15(16)17)25-26-19(27)28-12-13-7-9-14(10-8-13)20(21,22)23/h3-11,24H,2,12H2,1H3
InChIKeyYKRWHZLSTOUUMR-UHFFFAOYSA-N
XLogP5.76
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.45
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 135563543
N-(3,5-dimethylphenyl)-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5077540
2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 1255528
4-ethyl-1-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 1434463
3-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-1H-indole
CID 142471688
2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 4066690
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 30317126
2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide
CID 4126170
3-[4-cyclopropyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 137017020
3-[4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
CID 5061070
3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 3812547
3-[4-cyclopropyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 135724601

Frequently Asked Questions

What is the IUPAC name of 3-[4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole?
The IUPAC name of 3-[4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole (CID 5064385) is 3-[4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole.
What is the SMILES notation for 3-[4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole?
The canonical SMILES for 3-[4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole is CCn1c(SCc2ccc(C(F)(F)F)cc2)nnc1-c1c[nH]c2ccccc12.
What is the InChIKey of 3-[4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole?
The InChIKey is YKRWHZLSTOUUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4S/c1-2-27-18(16-11-24-17-6-4-3-5-15(16)17)25-26-19(27)28-12-13-7-9-14(10-8-13)20(21,22)23/h3-11,24H,2,12H2,1H3.
What are the key properties of 3-[4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole?
3-[4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole has a molecular weight of 402.45 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole is sourced from PubChem (CID 5064385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).