2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide

C19H18BrN5O3S — CID 4764951

IUPAC2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(O)c(C=NNC(=O)CSc2nnc(-c3ccccc3Br)n2C)c1
InChIInChI=1S/C19H18BrN5O3S/c1-25-18(14-5-3-4-6-15(14)20)23-24-19(25)29-11-17(27)22-21-10-12-9-13(28-2)7-8-16(12)26/h3-10,26H,11H2,1-2H3,(H,22,27)
InChIKeyFBZXMWFPKDGMHA-UHFFFAOYSA-N
MW476.36 g/mol
LogP3.20
Rot. Bonds7

About 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide

2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide (PubChem CID 4764951) has the molecular formula C19H18BrN5O3S and a molecular weight of 476.36 g/mol. Its IUPAC name is 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
PubChem CID4764951
Molecular FormulaC19H18BrN5O3S
Molecular Weight476.36 g/mol
Exact Mass475.03
IUPAC Name2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(O)c(C=NNC(=O)CSc2nnc(-c3ccccc3Br)n2C)c1
InChIInChI=1S/C19H18BrN5O3S/c1-25-18(14-5-3-4-6-15(14)20)23-24-19(25)29-11-17(27)22-21-10-12-9-13(28-2)7-8-16(12)26/h3-10,26H,11H2,1-2H3,(H,22,27)
InChIKeyFBZXMWFPKDGMHA-UHFFFAOYSA-N
XLogP3.20
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 53.20
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 1027730
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135549802
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-bromophenyl)methylideneamino]acetamide
CID 6868582
2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135685237
N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6861727
N-[(E)-(2-bromophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6884934
N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135781976
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3833766
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 3557254
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 135544917
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 136764681
N-[(Z)-(3-bromophenyl)methylideneamino]-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6208453

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide (CID 4764951) is 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide is COc1ccc(O)c(C=NNC(=O)CSc2nnc(-c3ccccc3Br)n2C)c1.
What is the InChIKey of 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is FBZXMWFPKDGMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5O3S/c1-25-18(14-5-3-4-6-15(14)20)23-24-19(25)29-11-17(27)22-21-10-12-9-13(28-2)7-8-16(12)26/h3-10,26H,11H2,1-2H3,(H,22,27).
What are the key properties of 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide?
2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 476.36 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 4764951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).