N-benzyl-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H24N4OS2 — CID 19719588

IUPACN-benzyl-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1csc(CCC)c1
InChIInChI=1S/C21H24N4OS2/c1-3-8-18-12-17(14-27-18)20-23-24-21(25(20)11-4-2)28-15-19(26)22-13-16-9-6-5-7-10-16/h4-7,9-10,12,14H,2-3,8,11,13,15H2,1H3,(H,22,26)
InChIKeyWAMNKKTXGKYVHL-UHFFFAOYSA-N
MW412.58 g/mol
LogP4.55
Rot. Bonds10

About N-benzyl-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-benzyl-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19719588) has the molecular formula C21H24N4OS2 and a molecular weight of 412.58 g/mol. Its IUPAC name is N-benzyl-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID19719588
Molecular FormulaC21H24N4OS2
Molecular Weight412.58 g/mol
Exact Mass412.14
IUPAC NameN-benzyl-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1csc(CCC)c1
InChIInChI=1S/C21H24N4OS2/c1-3-8-18-12-17(14-27-18)20-23-24-21(25(20)11-4-2)28-15-19(26)22-13-16-9-6-5-7-10-16/h4-7,9-10,12,14H,2-3,8,11,13,15H2,1H3,(H,22,26)
InChIKeyWAMNKKTXGKYVHL-UHFFFAOYSA-N
XLogP4.55
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(2-chlorophenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719526
N-(2-fluorophenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719525
N-(3,5-dimethylphenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719538
N-benzyl-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730313
N-(4-fluorophenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719521
N-(3-chloro-2-methylphenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719544
N-benzyl-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2575279
N-benzyl-2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1300129
N-(2-ethylphenyl)-2-[[5-(5-ethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19718775
N-[(4-chlorophenyl)methyl]-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19720366
3-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
CID 19719457
N-(4-chloro-2,5-dimethoxyphenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719550

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19719588) is N-benzyl-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1csc(CCC)c1.
What is the InChIKey of N-benzyl-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is WAMNKKTXGKYVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS2/c1-3-8-18-12-17(14-27-18)20-23-24-21(25(20)11-4-2)28-15-19(26)22-13-16-9-6-5-7-10-16/h4-7,9-10,12,14H,2-3,8,11,13,15H2,1H3,(H,22,26).
What are the key properties of N-benzyl-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-benzyl-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 412.58 g/mol, XLogP of 4.55, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19719588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).