2-bromo-N-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide

C13H13BrN4OS — CID 7341083

IUPAC2-bromo-N-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESC=CCn1c(CNC(=O)c2ccccc2Br)n[nH]c1=S
InChIInChI=1S/C13H13BrN4OS/c1-2-7-18-11(16-17-13(18)20)8-15-12(19)9-5-3-4-6-10(9)14/h2-6H,1,7-8H2,(H,15,19)(H,17,20)
InChIKeySPBGJOYZCKSTBZ-UHFFFAOYSA-N
MW353.25 g/mol
LogP2.82
Rot. Bonds5

About 2-bromo-N-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide

2-bromo-N-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide (PubChem CID 7341083) has the molecular formula C13H13BrN4OS and a molecular weight of 353.25 g/mol. Its IUPAC name is 2-bromo-N-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
PubChem CID7341083
Molecular FormulaC13H13BrN4OS
Molecular Weight353.25 g/mol
Exact Mass352.00
IUPAC Name2-bromo-N-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESC=CCn1c(CNC(=O)c2ccccc2Br)n[nH]c1=S
InChIInChI=1S/C13H13BrN4OS/c1-2-7-18-11(16-17-13(18)20)8-15-12(19)9-5-3-4-6-10(9)14/h2-6H,1,7-8H2,(H,15,19)(H,17,20)
InChIKeySPBGJOYZCKSTBZ-UHFFFAOYSA-N
XLogP2.82
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.25
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The IUPAC name of 2-bromo-N-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide (CID 7341083) is 2-bromo-N-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide.
What is the SMILES notation for 2-bromo-N-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The canonical SMILES for 2-bromo-N-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide is C=CCn1c(CNC(=O)c2ccccc2Br)n[nH]c1=S.
What is the InChIKey of 2-bromo-N-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The InChIKey is SPBGJOYZCKSTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4OS/c1-2-7-18-11(16-17-13(18)20)8-15-12(19)9-5-3-4-6-10(9)14/h2-6H,1,7-8H2,(H,15,19)(H,17,20).
What are the key properties of 2-bromo-N-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
2-bromo-N-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide has a molecular weight of 353.25 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide is sourced from PubChem (CID 7341083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).