2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide

C20H16F3N5O2S — CID 4051454

IUPAC2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C20H16F3N5O2S/c1-28-18(15-10-24-16-5-3-2-4-14(15)16)26-27-19(28)31-11-17(29)25-12-6-8-13(9-7-12)30-20(21,22)23/h2-10,24H,11H2,1H3,(H,25,29)
InChIKeyVMKJREGXGXBFEG-UHFFFAOYSA-N
MW447.44 g/mol
LogP4.59
Rot. Bonds6

About 2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide

2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 4051454) has the molecular formula C20H16F3N5O2S and a molecular weight of 447.44 g/mol. Its IUPAC name is 2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID4051454
Molecular FormulaC20H16F3N5O2S
Molecular Weight447.44 g/mol
Exact Mass447.10
IUPAC Name2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C20H16F3N5O2S/c1-28-18(15-10-24-16-5-3-2-4-14(15)16)26-27-19(28)31-11-17(29)25-12-6-8-13(9-7-12)30-20(21,22)23/h2-10,24H,11H2,1H3,(H,25,29)
InChIKeyVMKJREGXGXBFEG-UHFFFAOYSA-N
XLogP4.59
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 4051454) is 2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide is Cn1c(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nnc1-c1c[nH]c2ccccc12.
What is the InChIKey of 2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is VMKJREGXGXBFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O2S/c1-28-18(15-10-24-16-5-3-2-4-14(15)16)26-27-19(28)31-11-17(29)25-12-6-8-13(9-7-12)30-20(21,22)23/h2-10,24H,11H2,1H3,(H,25,29).
What are the key properties of 2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 447.44 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 4051454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).