2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide

C23H19BrN4OS — CID 134064527

IUPAC2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
SMILESC=CCn1nc(SCC(=O)Nc2ccc3ccccc3c2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C23H19BrN4OS/c1-2-13-28-22(17-7-10-19(24)11-8-17)26-23(27-28)30-15-21(29)25-20-12-9-16-5-3-4-6-18(16)14-20/h2-12,14H,1,13,15H2,(H,25,29)
InChIKeyMPKIYVCOFWRDCY-UHFFFAOYSA-N
MW479.40 g/mol
LogP5.78
Rot. Bonds7

About 2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide

2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide (PubChem CID 134064527) has the molecular formula C23H19BrN4OS and a molecular weight of 479.40 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
PubChem CID134064527
Molecular FormulaC23H19BrN4OS
Molecular Weight479.40 g/mol
Exact Mass478.05
IUPAC Name2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
SMILESC=CCn1nc(SCC(=O)Nc2ccc3ccccc3c2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C23H19BrN4OS/c1-2-13-28-22(17-7-10-19(24)11-8-17)26-23(27-28)30-15-21(29)25-20-12-9-16-5-3-4-6-18(16)14-20/h2-12,14H,1,13,15H2,(H,25,29)
InChIKeyMPKIYVCOFWRDCY-UHFFFAOYSA-N
XLogP5.78
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.40
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 134064396
1-(4-bromophenyl)-2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 134064689
dimethyl 2-[[2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 134064504
2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 134064996
2-[2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 134064809
3-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 134065191
5-(4-bromophenyl)-3-(1-phenylbut-3-enylsulfanyl)-1-prop-2-enyl-1,2,4-triazole
CID 134066603
N-(4-bromophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 9150680
2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 126368360
N-naphthalen-2-yl-2-[3-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylpropylsulfanyl]acetamide
CID 4994531
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 2691479
N-(4-bromophenyl)-2-[[5-(3,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378551

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide?
The IUPAC name of 2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide (CID 134064527) is 2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide?
The canonical SMILES for 2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide is C=CCn1nc(SCC(=O)Nc2ccc3ccccc3c2)nc1-c1ccc(Br)cc1.
What is the InChIKey of 2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide?
The InChIKey is MPKIYVCOFWRDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN4OS/c1-2-13-28-22(17-7-10-19(24)11-8-17)26-23(27-28)30-15-21(29)25-20-12-9-16-5-3-4-6-18(16)14-20/h2-12,14H,1,13,15H2,(H,25,29).
What are the key properties of 2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide?
2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide has a molecular weight of 479.40 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide is sourced from PubChem (CID 134064527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).