N-(2-bromophenyl)-2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetamide

C19H18BrN5O2S — CID 30795414

IUPACN-(2-bromophenyl)-2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CC(=O)NCC(=O)Nc2ccccc2Br)c1
InChIInChI=1S/C19H18BrN5O2S/c1-12-5-4-6-13(9-12)18-23-24-19(28)25(18)11-17(27)21-10-16(26)22-15-8-3-2-7-14(15)20/h2-9H,10-11H2,1H3,(H,21,27)(H,22,26)(H,24,28)
InChIKeyUQYHPUMWMHJPNX-UHFFFAOYSA-N
MW460.36 g/mol
LogP3.43
Rot. Bonds6

About N-(2-bromophenyl)-2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetamide

N-(2-bromophenyl)-2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetamide (PubChem CID 30795414) has the molecular formula C19H18BrN5O2S and a molecular weight of 460.36 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetamide
PubChem CID30795414
Molecular FormulaC19H18BrN5O2S
Molecular Weight460.36 g/mol
Exact Mass459.04
IUPAC NameN-(2-bromophenyl)-2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CC(=O)NCC(=O)Nc2ccccc2Br)c1
InChIInChI=1S/C19H18BrN5O2S/c1-12-5-4-6-13(9-12)18-23-24-19(28)25(18)11-17(27)21-10-16(26)22-15-8-3-2-7-14(15)20/h2-9H,10-11H2,1H3,(H,21,27)(H,22,26)(H,24,28)
InChIKeyUQYHPUMWMHJPNX-UHFFFAOYSA-N
XLogP3.43
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.36
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetamide?
The IUPAC name of N-(2-bromophenyl)-2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetamide (CID 30795414) is N-(2-bromophenyl)-2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetamide.
What is the SMILES notation for N-(2-bromophenyl)-2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetamide?
The canonical SMILES for N-(2-bromophenyl)-2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetamide is Cc1cccc(-c2n[nH]c(=S)n2CC(=O)NCC(=O)Nc2ccccc2Br)c1.
What is the InChIKey of N-(2-bromophenyl)-2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetamide?
The InChIKey is UQYHPUMWMHJPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5O2S/c1-12-5-4-6-13(9-12)18-23-24-19(28)25(18)11-17(27)21-10-16(26)22-15-8-3-2-7-14(15)20/h2-9H,10-11H2,1H3,(H,21,27)(H,22,26)(H,24,28).
What are the key properties of N-(2-bromophenyl)-2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetamide?
N-(2-bromophenyl)-2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetamide has a molecular weight of 460.36 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetamide is sourced from PubChem (CID 30795414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).