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

C21H16ClN5OS2 — CID 1243158

IUPAC2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylideneamino)acetamide
SMILESO=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)NN=Cc1cccs1
InChIInChI=1S/C21H16ClN5OS2/c22-16-10-8-15(9-11-16)20-25-26-21(27(20)17-5-2-1-3-6-17)30-14-19(28)24-23-13-18-7-4-12-29-18/h1-13H,14H2,(H,24,28)
InChIKeyUKGQYXMUNNFCGB-UHFFFAOYSA-N
MW453.98 g/mol
LogP4.89
Rot. Bonds7

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

2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylideneamino)acetamide (PubChem CID 1243158) has the molecular formula C21H16ClN5OS2 and a molecular weight of 453.98 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylideneamino)acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylideneamino)acetamide
PubChem CID1243158
Molecular FormulaC21H16ClN5OS2
Molecular Weight453.98 g/mol
Exact Mass453.05
IUPAC Name2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylideneamino)acetamide
SMILESO=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)NN=Cc1cccs1
InChIInChI=1S/C21H16ClN5OS2/c22-16-10-8-15(9-11-16)20-25-26-21(27(20)17-5-2-1-3-6-17)30-14-19(28)24-23-13-18-7-4-12-29-18/h1-13H,14H2,(H,24,28)
InChIKeyUKGQYXMUNNFCGB-UHFFFAOYSA-N
XLogP4.89
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.98
LogP ≤ 54.89
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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Related Compounds

2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylideneamino)acetamide
CID 1417493
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135446803
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 6886761
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-chlorophenyl)methylideneamino]acetamide
CID 6885588
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135716255
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]acetamide
CID 5457415
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide
CID 6887853
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,6-dichlorophenyl)methylideneamino]acetamide
CID 6885971
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 135549859
N-[(Z)-benzylideneamino]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5440450
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide
CID 6862561
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
CID 6888016

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylideneamino)acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylideneamino)acetamide (CID 1243158) is 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylideneamino)acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylideneamino)acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylideneamino)acetamide is O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)NN=Cc1cccs1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylideneamino)acetamide?
The InChIKey is UKGQYXMUNNFCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5OS2/c22-16-10-8-15(9-11-16)20-25-26-21(27(20)17-5-2-1-3-6-17)30-14-19(28)24-23-13-18-7-4-12-29-18/h1-13H,14H2,(H,24,28).
What are the key properties of 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylideneamino)acetamide?
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylideneamino)acetamide has a molecular weight of 453.98 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylideneamino)acetamide is sourced from PubChem (CID 1243158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).