2-[[5-[(4-bromoanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide

C17H17BrN6OS2 — CID 6874522

IUPAC2-[[5-[(4-bromoanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide
SMILESCn1c(CNc2ccc(Br)cc2)nnc1SCC(=O)N/N=C/c1cccs1
InChIInChI=1S/C17H17BrN6OS2/c1-24-15(10-19-13-6-4-12(18)5-7-13)21-23-17(24)27-11-16(25)22-20-9-14-3-2-8-26-14/h2-9,19H,10-11H2,1H3,(H,22,25)/b20-9+
InChIKeyZANUQESDARAERG-AWQFTUOYSA-N
MW465.40 g/mol
LogP3.49
Rot. Bonds8

About 2-[[5-[(4-bromoanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide

2-[[5-[(4-bromoanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide (PubChem CID 6874522) has the molecular formula C17H17BrN6OS2 and a molecular weight of 465.40 g/mol. Its IUPAC name is 2-[[5-[(4-bromoanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-[(4-bromoanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide
PubChem CID6874522
Molecular FormulaC17H17BrN6OS2
Molecular Weight465.40 g/mol
Exact Mass464.01
IUPAC Name2-[[5-[(4-bromoanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide
SMILESCn1c(CNc2ccc(Br)cc2)nnc1SCC(=O)N/N=C/c1cccs1
InChIInChI=1S/C17H17BrN6OS2/c1-24-15(10-19-13-6-4-12(18)5-7-13)21-23-17(24)27-11-16(25)22-20-9-14-3-2-8-26-14/h2-9,19H,10-11H2,1H3,(H,22,25)/b20-9+
InChIKeyZANUQESDARAERG-AWQFTUOYSA-N
XLogP3.49
TPSA84.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.40
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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
N-[(Z)-(3-methoxyphenyl)methylideneamino]-2-[[4-methyl-5-[(3-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5432401
2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide
CID 6022803
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 5431604
2-[[5-[(4-bromoanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
CID 25219153
2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 6873359
2-pyridin-2-ylsulfanyl-N-(thiophen-2-ylmethylideneamino)acetamide
CID 749028
2-pyridin-2-ylsulfanyl-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide
CID 5400534
2-(4-methoxyanilino)-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide
CID 5427947
N-(5-bromo-2-pyridinyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17381658
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylideneamino)acetamide
CID 1243158
N-(2,5-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1133096

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-bromoanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide?
The IUPAC name of 2-[[5-[(4-bromoanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide (CID 6874522) is 2-[[5-[(4-bromoanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-[[5-[(4-bromoanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide?
The canonical SMILES for 2-[[5-[(4-bromoanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide is Cn1c(CNc2ccc(Br)cc2)nnc1SCC(=O)N/N=C/c1cccs1.
What is the InChIKey of 2-[[5-[(4-bromoanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide?
The InChIKey is ZANUQESDARAERG-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H17BrN6OS2/c1-24-15(10-19-13-6-4-12(18)5-7-13)21-23-17(24)27-11-16(25)22-20-9-14-3-2-8-26-14/h2-9,19H,10-11H2,1H3,(H,22,25)/b20-9+.
What are the key properties of 2-[[5-[(4-bromoanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide?
2-[[5-[(4-bromoanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide has a molecular weight of 465.40 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-bromoanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide is sourced from PubChem (CID 6874522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).