2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-furan-2-ylmethylideneamino]acetamide

C21H16ClN5O2S — CID 6886223

IUPAC2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-furan-2-ylmethylideneamino]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)N/N=C/c1ccco1
InChIInChI=1S/C21H16ClN5O2S/c22-16-8-10-17(11-9-16)27-20(15-5-2-1-3-6-15)25-26-21(27)30-14-19(28)24-23-13-18-7-4-12-29-18/h1-13H,14H2,(H,24,28)/b23-13+
InChIKeyJHVTUHIKNZHLPF-YDZHTSKRSA-N
MW437.91 g/mol
LogP4.42
Rot. Bonds7

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

2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-furan-2-ylmethylideneamino]acetamide (PubChem CID 6886223) has the molecular formula C21H16ClN5O2S and a molecular weight of 437.91 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-furan-2-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-furan-2-ylmethylideneamino]acetamide
PubChem CID6886223
Molecular FormulaC21H16ClN5O2S
Molecular Weight437.91 g/mol
Exact Mass437.07
IUPAC Name2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-furan-2-ylmethylideneamino]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)N/N=C/c1ccco1
InChIInChI=1S/C21H16ClN5O2S/c22-16-8-10-17(11-9-16)27-20(15-5-2-1-3-6-15)25-26-21(27)30-14-19(28)24-23-13-18-7-4-12-29-18/h1-13H,14H2,(H,24,28)/b23-13+
InChIKeyJHVTUHIKNZHLPF-YDZHTSKRSA-N
XLogP4.42
TPSA85.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.91
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-furan-2-ylmethylideneamino]acetamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-furan-2-ylmethylideneamino]acetamide (CID 6886223) is 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-furan-2-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-furan-2-ylmethylideneamino]acetamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-furan-2-ylmethylideneamino]acetamide is O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)N/N=C/c1ccco1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-furan-2-ylmethylideneamino]acetamide?
The InChIKey is JHVTUHIKNZHLPF-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H16ClN5O2S/c22-16-8-10-17(11-9-16)27-20(15-5-2-1-3-6-15)25-26-21(27)30-14-19(28)24-23-13-18-7-4-12-29-18/h1-13H,14H2,(H,24,28)/b23-13+.
What are the key properties of 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-furan-2-ylmethylideneamino]acetamide?
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-furan-2-ylmethylideneamino]acetamide has a molecular weight of 437.91 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-furan-2-ylmethylideneamino]acetamide is sourced from PubChem (CID 6886223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).