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

C20H21N5O4S2 — CID 665042

IUPAC2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
SMILESC=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H21N5O4S2/c1-2-12-25-18(13-29-16-6-4-3-5-7-16)23-24-20(25)30-14-19(26)22-15-8-10-17(11-9-15)31(21,27)28/h2-11H,1,12-14H2,(H,22,26)(H2,21,27,28)
InChIKeyCZBIVLZTROVFJX-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.42
Rot. Bonds10

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

2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 665042) has the molecular formula C20H21N5O4S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
PubChem CID665042
Molecular FormulaC20H21N5O4S2
Molecular Weight459.55 g/mol
Exact Mass459.10
IUPAC Name2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
SMILESC=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H21N5O4S2/c1-2-12-25-18(13-29-16-6-4-3-5-7-16)23-24-20(25)30-14-19(26)22-15-8-10-17(11-9-15)31(21,27)28/h2-11H,1,12-14H2,(H,22,26)(H2,21,27,28)
InChIKeyCZBIVLZTROVFJX-UHFFFAOYSA-N
XLogP2.42
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide (CID 665042) is 2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide is C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The InChIKey is CZBIVLZTROVFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S2/c1-2-12-25-18(13-29-16-6-4-3-5-7-16)23-24-20(25)30-14-19(26)22-15-8-10-17(11-9-15)31(21,27)28/h2-11H,1,12-14H2,(H,22,26)(H2,21,27,28).
What are the key properties of 2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 459.55 g/mol, XLogP of 2.42, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 665042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).