N-benzyl-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H21N5OS — CID 1255923

IUPACN-benzyl-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)NCc2ccccc2)nnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C21H21N5OS/c1-2-26-20(17-13-22-18-11-7-6-10-16(17)18)24-25-21(26)28-14-19(27)23-12-15-8-4-3-5-9-15/h3-11,13,22H,2,12,14H2,1H3,(H,23,27)
InChIKeyQSHZWCYPITUNEA-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.85
Rot. Bonds7

About N-benzyl-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-benzyl-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1255923) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is N-benzyl-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1255923
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC NameN-benzyl-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)NCc2ccccc2)nnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C21H21N5OS/c1-2-26-20(17-13-22-18-11-7-6-10-16(17)18)24-25-21(26)28-14-19(27)23-12-15-8-4-3-5-9-15/h3-11,13,22H,2,12,14H2,1H3,(H,23,27)
InChIKeyQSHZWCYPITUNEA-UHFFFAOYSA-N
XLogP3.85
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1255923) is N-benzyl-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1c[nH]c2ccccc12.
What is the InChIKey of N-benzyl-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QSHZWCYPITUNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-2-26-20(17-13-22-18-11-7-6-10-16(17)18)24-25-21(26)28-14-19(27)23-12-15-8-4-3-5-9-15/h3-11,13,22H,2,12,14H2,1H3,(H,23,27).
What are the key properties of N-benzyl-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-benzyl-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 391.50 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1255923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).