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

C23H18ClN5S — CID 171342817

IUPAC3-[2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-indole
SMILESClc1ccc(-n2c(SCCc3c[nH]c4ccccc34)nnc2-c2ccncc2)cc1
InChIInChI=1S/C23H18ClN5S/c24-18-5-7-19(8-6-18)29-22(16-9-12-25-13-10-16)27-28-23(29)30-14-11-17-15-26-21-4-2-1-3-20(17)21/h1-10,12-13,15,26H,11,14H2
InChIKeyYUWNKSTXMKZSEK-UHFFFAOYSA-N
MW431.95 g/mol
LogP5.80
Rot. Bonds6

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

3-[2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-indole (PubChem CID 171342817) has the molecular formula C23H18ClN5S and a molecular weight of 431.95 g/mol. Its IUPAC name is 3-[2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-indole.

Molecular Properties

Compound Name3-[2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-indole
PubChem CID171342817
Molecular FormulaC23H18ClN5S
Molecular Weight431.95 g/mol
Exact Mass431.10
IUPAC Name3-[2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-indole
SMILESClc1ccc(-n2c(SCCc3c[nH]c4ccccc34)nnc2-c2ccncc2)cc1
InChIInChI=1S/C23H18ClN5S/c24-18-5-7-19(8-6-18)29-22(16-9-12-25-13-10-16)27-28-23(29)30-14-11-17-15-26-21-4-2-1-3-20(17)21/h1-10,12-13,15,26H,11,14H2
InChIKeyYUWNKSTXMKZSEK-UHFFFAOYSA-N
XLogP5.80
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.95
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-indole?
The IUPAC name of 3-[2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-indole (CID 171342817) is 3-[2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-indole.
What is the SMILES notation for 3-[2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-indole?
The canonical SMILES for 3-[2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-indole is Clc1ccc(-n2c(SCCc3c[nH]c4ccccc34)nnc2-c2ccncc2)cc1.
What is the InChIKey of 3-[2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-indole?
The InChIKey is YUWNKSTXMKZSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5S/c24-18-5-7-19(8-6-18)29-22(16-9-12-25-13-10-16)27-28-23(29)30-14-11-17-15-26-21-4-2-1-3-20(17)21/h1-10,12-13,15,26H,11,14H2.
What are the key properties of 3-[2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-indole?
3-[2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-indole has a molecular weight of 431.95 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-indole is sourced from PubChem (CID 171342817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).