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

C18H16BrN5O2S — CID 135548495

IUPAC2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
SMILESCn1c(SCC(=O)N/N=C/c2ccc(O)cc2)nnc1-c1cccc(Br)c1
InChIInChI=1S/C18H16BrN5O2S/c1-24-17(13-3-2-4-14(19)9-13)22-23-18(24)27-11-16(26)21-20-10-12-5-7-15(25)8-6-12/h2-10,25H,11H2,1H3,(H,21,26)/b20-10+
InChIKeyMLIOJBDHFYRFCU-KEBDBYFISA-N
MW446.33 g/mol
LogP3.19
Rot. Bonds6

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

2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 135548495) has the molecular formula C18H16BrN5O2S and a molecular weight of 446.33 g/mol. Its IUPAC name is 2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
PubChem CID135548495
Molecular FormulaC18H16BrN5O2S
Molecular Weight446.33 g/mol
Exact Mass445.02
IUPAC Name2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
SMILESCn1c(SCC(=O)N/N=C/c2ccc(O)cc2)nnc1-c1cccc(Br)c1
InChIInChI=1S/C18H16BrN5O2S/c1-24-17(13-3-2-4-14(19)9-13)22-23-18(24)27-11-16(26)21-20-10-12-5-7-15(25)8-6-12/h2-10,25H,11H2,1H3,(H,21,26)/b20-10+
InChIKeyMLIOJBDHFYRFCU-KEBDBYFISA-N
XLogP3.19
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 53.19
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135549802
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 136764624
2-[4-[(E)-[[2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetamide
CID 6884558
2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide
CID 136715302
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 5431604
2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]acetamide
CID 19579900
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-[(Z)-(3-bromophenyl)methylideneamino]-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6208453
N-[(E)-(3-bromophenyl)methylideneamino]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6884284
2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-nitrophenyl)methylideneamino]acetamide
CID 1424795
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
CID 6884710
2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263254

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide (CID 135548495) is 2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide is Cn1c(SCC(=O)N/N=C/c2ccc(O)cc2)nnc1-c1cccc(Br)c1.
What is the InChIKey of 2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is MLIOJBDHFYRFCU-KEBDBYFISA-N. The full InChI is InChI=1S/C18H16BrN5O2S/c1-24-17(13-3-2-4-14(19)9-13)22-23-18(24)27-11-16(26)21-20-10-12-5-7-15(25)8-6-12/h2-10,25H,11H2,1H3,(H,21,26)/b20-10+.
What are the key properties of 2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide?
2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 446.33 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135548495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).