2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-hydroxyphenyl)methylideneamino]acetamide

C21H20BrN5O2S — CID 4620472

IUPAC2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-hydroxyphenyl)methylideneamino]acetamide
SMILESC=C(C)Cn1c(SCC(=O)NN=Cc2ccc(O)cc2)nnc1-c1ccc(Br)cc1
InChIInChI=1S/C21H20BrN5O2S/c1-14(2)12-27-20(16-5-7-17(22)8-6-16)25-26-21(27)30-13-19(29)24-23-11-15-3-9-18(28)10-4-15/h3-11,28H,1,12-13H2,2H3,(H,24,29)
InChIKeyYTUFQRXWRUUAFQ-UHFFFAOYSA-N
MW486.40 g/mol
LogP4.23
Rot. Bonds8

About 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-hydroxyphenyl)methylideneamino]acetamide

2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 4620472) has the molecular formula C21H20BrN5O2S and a molecular weight of 486.40 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-hydroxyphenyl)methylideneamino]acetamide
PubChem CID4620472
Molecular FormulaC21H20BrN5O2S
Molecular Weight486.40 g/mol
Exact Mass485.05
IUPAC Name2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-hydroxyphenyl)methylideneamino]acetamide
SMILESC=C(C)Cn1c(SCC(=O)NN=Cc2ccc(O)cc2)nnc1-c1ccc(Br)cc1
InChIInChI=1S/C21H20BrN5O2S/c1-14(2)12-27-20(16-5-7-17(22)8-6-16)25-26-21(27)30-13-19(29)24-23-11-15-3-9-18(28)10-4-15/h3-11,28H,1,12-13H2,2H3,(H,24,29)
InChIKeyYTUFQRXWRUUAFQ-UHFFFAOYSA-N
XLogP4.23
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.40
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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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Related Compounds

2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide
CID 4290972
2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-hydroxyphenyl)methylideneamino]acetamide
CID 3127176
2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 4207876
2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6868705
2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 3680851
2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 136808303
2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-methylpyrrol-2-yl)methylideneamino]acetamide
CID 1360436
2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethylideneamino)acetamide
CID 71963019
2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 136738030
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 5431604
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 136764624
2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 6886539

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-hydroxyphenyl)methylideneamino]acetamide (CID 4620472) is 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-hydroxyphenyl)methylideneamino]acetamide is C=C(C)Cn1c(SCC(=O)NN=Cc2ccc(O)cc2)nnc1-c1ccc(Br)cc1.
What is the InChIKey of 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is YTUFQRXWRUUAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5O2S/c1-14(2)12-27-20(16-5-7-17(22)8-6-16)25-26-21(27)30-13-19(29)24-23-11-15-3-9-18(28)10-4-15/h3-11,28H,1,12-13H2,2H3,(H,24,29).
What are the key properties of 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-hydroxyphenyl)methylideneamino]acetamide?
2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 486.40 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 4620472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).