N-(5-bromo-2-morpholin-4-ylphenyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

C21H22BrN5O2S — CID 55520553

IUPACN-(5-bromo-2-morpholin-4-ylphenyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2cc(Br)ccc2N2CCOCC2)cc1
InChIInChI=1S/C21H22BrN5O2S/c1-14-2-4-15(5-3-14)20-24-25-21(30)27(20)13-19(28)23-17-12-16(22)6-7-18(17)26-8-10-29-11-9-26/h2-7,12H,8-11,13H2,1H3,(H,23,28)(H,25,30)
InChIKeyZMLSFVXPNKVAJU-UHFFFAOYSA-N
MW488.41 g/mol
LogP4.15
Rot. Bonds5

About N-(5-bromo-2-morpholin-4-ylphenyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

N-(5-bromo-2-morpholin-4-ylphenyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (PubChem CID 55520553) has the molecular formula C21H22BrN5O2S and a molecular weight of 488.41 g/mol. Its IUPAC name is N-(5-bromo-2-morpholin-4-ylphenyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

Compound NameN-(5-bromo-2-morpholin-4-ylphenyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
PubChem CID55520553
Molecular FormulaC21H22BrN5O2S
Molecular Weight488.41 g/mol
Exact Mass487.07
IUPAC NameN-(5-bromo-2-morpholin-4-ylphenyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2cc(Br)ccc2N2CCOCC2)cc1
InChIInChI=1S/C21H22BrN5O2S/c1-14-2-4-15(5-3-14)20-24-25-21(30)27(20)13-19(28)23-17-12-16(22)6-7-18(17)26-8-10-29-11-9-26/h2-7,12H,8-11,13H2,1H3,(H,23,28)(H,25,30)
InChIKeyZMLSFVXPNKVAJU-UHFFFAOYSA-N
XLogP4.15
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-morpholin-4-yl-2-pyridinyl)acetamide
CID 22831253
N-(5-bromo-2-morpholin-4-ylphenyl)-2-(methylamino)acetamide
CID 119833776
N-(2-methylphenyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 27167200
N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-2-morpholin-4-yl-1,3-thiazole-4-carbohydrazide
CID 24553661
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 41190107
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide
CID 39855833
N-(5-bromo-2-morpholin-4-ylphenyl)-2-cyanoacetamide
CID 86797592
N-(5-bromo-2-morpholin-4-ylphenyl)-2-(4-fluorophenyl)acetamide
CID 55363743
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-piperidin-1-yl-2-pyridinyl)acetamide
CID 78878181
N-(5-bromo-2-morpholin-4-ylphenyl)-2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 55371502
N-[2-(4-methylphenyl)sulfanylethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 17471130
N-(5-bromo-2-morpholin-4-ylphenyl)-2-methoxy-5-methylbenzamide
CID 55394956

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-morpholin-4-ylphenyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The IUPAC name of N-(5-bromo-2-morpholin-4-ylphenyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (CID 55520553) is N-(5-bromo-2-morpholin-4-ylphenyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.
What is the SMILES notation for N-(5-bromo-2-morpholin-4-ylphenyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The canonical SMILES for N-(5-bromo-2-morpholin-4-ylphenyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is Cc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2cc(Br)ccc2N2CCOCC2)cc1.
What is the InChIKey of N-(5-bromo-2-morpholin-4-ylphenyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The InChIKey is ZMLSFVXPNKVAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O2S/c1-14-2-4-15(5-3-14)20-24-25-21(30)27(20)13-19(28)23-17-12-16(22)6-7-18(17)26-8-10-29-11-9-26/h2-7,12H,8-11,13H2,1H3,(H,23,28)(H,25,30).
What are the key properties of N-(5-bromo-2-morpholin-4-ylphenyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
N-(5-bromo-2-morpholin-4-ylphenyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide has a molecular weight of 488.41 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-morpholin-4-ylphenyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 55520553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).