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

C13H15N5O3S2 — CID 30554690

IUPAC2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
SMILESC=CCn1cnnc1SCC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C13H15N5O3S2/c1-2-6-18-9-15-17-13(18)22-8-12(19)16-10-4-3-5-11(7-10)23(14,20)21/h2-5,7,9H,1,6,8H2,(H,16,19)(H2,14,20,21)
InChIKeyCKEOJJUINHSCEO-UHFFFAOYSA-N
MW353.43 g/mol
LogP0.84
Rot. Bonds7

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

2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide (PubChem CID 30554690) has the molecular formula C13H15N5O3S2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
PubChem CID30554690
Molecular FormulaC13H15N5O3S2
Molecular Weight353.43 g/mol
Exact Mass353.06
IUPAC Name2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
SMILESC=CCn1cnnc1SCC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C13H15N5O3S2/c1-2-6-18-9-15-17-13(18)22-8-12(19)16-10-4-3-5-11(7-10)23(14,20)21/h2-5,7,9H,1,6,8H2,(H,16,19)(H2,14,20,21)
InChIKeyCKEOJJUINHSCEO-UHFFFAOYSA-N
XLogP0.84
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 3626432
2-pyridin-2-ylsulfanyl-N-(3-sulfamoylphenyl)acetamide
CID 3911051
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(3-sulfamoylphenyl)acetamide
CID 27159868
N-tert-butyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9374304
2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 30554443
2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 2971707
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 2059467
2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-sulfamoylphenyl)acetamide
CID 4847461
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 16586332
N-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)phenyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 30555641
3-amino-N-(3-sulfamoylphenyl)-3-sulfanylidenepropanamide
CID 28942449
2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 4025974

Frequently Asked Questions

What is the IUPAC name of 2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide (CID 30554690) is 2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide is C=CCn1cnnc1SCC(=O)Nc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide?
The InChIKey is CKEOJJUINHSCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3S2/c1-2-6-18-9-15-17-13(18)22-8-12(19)16-10-4-3-5-11(7-10)23(14,20)21/h2-5,7,9H,1,6,8H2,(H,16,19)(H2,14,20,21).
What are the key properties of 2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide?
2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide has a molecular weight of 353.43 g/mol, XLogP of 0.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide is sourced from PubChem (CID 30554690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).