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

C25H23F3N6S — CID 142471770

IUPAC3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
SMILESFC(F)(F)c1cccc(CSc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)c1
InChIInChI=1S/C25H23F3N6S/c26-25(27,28)19-6-3-5-17(11-19)15-35-24-33-32-23(34(24)10-4-7-20-14-29-16-31-20)12-18-13-30-22-9-2-1-8-21(18)22/h1-3,5-6,8-9,11,13-14,16,30H,4,7,10,12,15H2,(H,29,31)
InChIKeyDHMMKEWJQVUGEM-UHFFFAOYSA-N
MW496.56 g/mol
LogP6.02
Rot. Bonds9

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

3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole (PubChem CID 142471770) has the molecular formula C25H23F3N6S and a molecular weight of 496.56 g/mol. Its IUPAC name is 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole.

Molecular Properties

Compound Name3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
PubChem CID142471770
Molecular FormulaC25H23F3N6S
Molecular Weight496.56 g/mol
Exact Mass496.17
IUPAC Name3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
SMILESFC(F)(F)c1cccc(CSc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)c1
InChIInChI=1S/C25H23F3N6S/c26-25(27,28)19-6-3-5-17(11-19)15-35-24-33-32-23(34(24)10-4-7-20-14-29-16-31-20)12-18-13-30-22-9-2-1-8-21(18)22/h1-3,5-6,8-9,11,13-14,16,30H,4,7,10,12,15H2,(H,29,31)
InChIKeyDHMMKEWJQVUGEM-UHFFFAOYSA-N
XLogP6.02
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
The IUPAC name of 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole (CID 142471770) is 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole.
What is the SMILES notation for 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
The canonical SMILES for 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole is FC(F)(F)c1cccc(CSc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)c1.
What is the InChIKey of 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
The InChIKey is DHMMKEWJQVUGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6S/c26-25(27,28)19-6-3-5-17(11-19)15-35-24-33-32-23(34(24)10-4-7-20-14-29-16-31-20)12-18-13-30-22-9-2-1-8-21(18)22/h1-3,5-6,8-9,11,13-14,16,30H,4,7,10,12,15H2,(H,29,31).
What are the key properties of 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole has a molecular weight of 496.56 g/mol, XLogP of 6.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole is sourced from PubChem (CID 142471770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).