3-[2-[[4-(3-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-indole

C23H18BrN5S — CID 171348894

IUPAC3-[2-[[4-(3-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-indole
SMILESBrc1cccc(-n2c(SCCc3c[nH]c4ccccc34)nnc2-c2ccncc2)c1
InChIInChI=1S/C23H18BrN5S/c24-18-4-3-5-19(14-18)29-22(16-8-11-25-12-9-16)27-28-23(29)30-13-10-17-15-26-21-7-2-1-6-20(17)21/h1-9,11-12,14-15,26H,10,13H2
InChIKeyZLSBTTYHBILXSY-UHFFFAOYSA-N
MW476.40 g/mol
LogP5.91
Rot. Bonds6

About 3-[2-[[4-(3-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-indole

3-[2-[[4-(3-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-indole (PubChem CID 171348894) has the molecular formula C23H18BrN5S and a molecular weight of 476.40 g/mol. Its IUPAC name is 3-[2-[[4-(3-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-indole.

Molecular Properties

Compound Name3-[2-[[4-(3-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-indole
PubChem CID171348894
Molecular FormulaC23H18BrN5S
Molecular Weight476.40 g/mol
Exact Mass475.05
IUPAC Name3-[2-[[4-(3-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-indole
SMILESBrc1cccc(-n2c(SCCc3c[nH]c4ccccc34)nnc2-c2ccncc2)c1
InChIInChI=1S/C23H18BrN5S/c24-18-4-3-5-19(14-18)29-22(16-8-11-25-12-9-16)27-28-23(29)30-13-10-17-15-26-21-7-2-1-6-20(17)21/h1-9,11-12,14-15,26H,10,13H2
InChIKeyZLSBTTYHBILXSY-UHFFFAOYSA-N
XLogP5.91
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.40
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(3-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-indole?
The IUPAC name of 3-[2-[[4-(3-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-indole (CID 171348894) is 3-[2-[[4-(3-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-indole.
What is the SMILES notation for 3-[2-[[4-(3-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-indole?
The canonical SMILES for 3-[2-[[4-(3-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-indole is Brc1cccc(-n2c(SCCc3c[nH]c4ccccc34)nnc2-c2ccncc2)c1.
What is the InChIKey of 3-[2-[[4-(3-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-indole?
The InChIKey is ZLSBTTYHBILXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN5S/c24-18-4-3-5-19(14-18)29-22(16-8-11-25-12-9-16)27-28-23(29)30-13-10-17-15-26-21-7-2-1-6-20(17)21/h1-9,11-12,14-15,26H,10,13H2.
What are the key properties of 3-[2-[[4-(3-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-indole?
3-[2-[[4-(3-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-indole has a molecular weight of 476.40 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(3-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-indole is sourced from PubChem (CID 171348894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).