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

C21H19ClN6OS — CID 135498010

IUPAC2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide
SMILESCCn1c(SCC(=O)N/N=C/c2c[nH]c3ccccc23)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN6OS/c1-2-28-20(14-7-9-16(22)10-8-14)26-27-21(28)30-13-19(29)25-24-12-15-11-23-18-6-4-3-5-17(15)18/h3-12,23H,2,13H2,1H3,(H,25,29)/b24-12+
InChIKeyICBKGOLHYDDNSY-WYMPLXKRSA-N
MW438.94 g/mol
LogP4.34
Rot. Bonds7

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

2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide (PubChem CID 135498010) has the molecular formula C21H19ClN6OS and a molecular weight of 438.94 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide
PubChem CID135498010
Molecular FormulaC21H19ClN6OS
Molecular Weight438.94 g/mol
Exact Mass438.10
IUPAC Name2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide
SMILESCCn1c(SCC(=O)N/N=C/c2c[nH]c3ccccc23)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN6OS/c1-2-28-20(14-7-9-16(22)10-8-14)26-27-21(28)30-13-19(29)25-24-12-15-11-23-18-6-4-3-5-17(15)18/h3-12,23H,2,13H2,1H3,(H,25,29)/b24-12+
InChIKeyICBKGOLHYDDNSY-WYMPLXKRSA-N
XLogP4.34
TPSA87.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.94
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide (CID 135498010) is 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide is CCn1c(SCC(=O)N/N=C/c2c[nH]c3ccccc23)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide?
The InChIKey is ICBKGOLHYDDNSY-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H19ClN6OS/c1-2-28-20(14-7-9-16(22)10-8-14)26-27-21(28)30-13-19(29)25-24-12-15-11-23-18-6-4-3-5-17(15)18/h3-12,23H,2,13H2,1H3,(H,25,29)/b24-12+.
What are the key properties of 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide?
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide has a molecular weight of 438.94 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide is sourced from PubChem (CID 135498010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).