2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide

C22H23BrN6O2S — CID 135567651

IUPAC2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide
SMILESC=CCn1c(CNc2ccccc2)nnc1SC(C)C(=O)N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C22H23BrN6O2S/c1-3-11-29-20(14-24-18-7-5-4-6-8-18)26-28-22(29)32-15(2)21(31)27-25-13-16-12-17(23)9-10-19(16)30/h3-10,12-13,15,24,30H,1,11,14H2,2H3,(H,27,31)/b25-13+
InChIKeyQLTGOVCHIBKWSM-DHRITJCHSA-N
MW515.44 g/mol
LogP4.18
Rot. Bonds10

About 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide

2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide (PubChem CID 135567651) has the molecular formula C22H23BrN6O2S and a molecular weight of 515.44 g/mol. Its IUPAC name is 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide
PubChem CID135567651
Molecular FormulaC22H23BrN6O2S
Molecular Weight515.44 g/mol
Exact Mass514.08
IUPAC Name2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide
SMILESC=CCn1c(CNc2ccccc2)nnc1SC(C)C(=O)N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C22H23BrN6O2S/c1-3-11-29-20(14-24-18-7-5-4-6-8-18)26-28-22(29)32-15(2)21(31)27-25-13-16-12-17(23)9-10-19(16)30/h3-10,12-13,15,24,30H,1,11,14H2,2H3,(H,27,31)/b25-13+
InChIKeyQLTGOVCHIBKWSM-DHRITJCHSA-N
XLogP4.18
TPSA104.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.44
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide?
The IUPAC name of 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide (CID 135567651) is 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide is C=CCn1c(CNc2ccccc2)nnc1SC(C)C(=O)N/N=C/c1cc(Br)ccc1O.
What is the InChIKey of 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide?
The InChIKey is QLTGOVCHIBKWSM-DHRITJCHSA-N. The full InChI is InChI=1S/C22H23BrN6O2S/c1-3-11-29-20(14-24-18-7-5-4-6-8-18)26-28-22(29)32-15(2)21(31)27-25-13-16-12-17(23)9-10-19(16)30/h3-10,12-13,15,24,30H,1,11,14H2,2H3,(H,27,31)/b25-13+.
What are the key properties of 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide?
2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide has a molecular weight of 515.44 g/mol, XLogP of 4.18, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 135567651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).