2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide

C11H11Br2N5OS — CID 2389896

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
SMILESCc1cc(Br)c(NC(=O)CSc2n[nH]c(N)n2)c(Br)c1
InChIInChI=1S/C11H11Br2N5OS/c1-5-2-6(12)9(7(13)3-5)15-8(19)4-20-11-16-10(14)17-18-11/h2-3H,4H2,1H3,(H,15,19)(H3,14,16,17,18)
InChIKeySZRCNCATSNCBRK-UHFFFAOYSA-N
MW421.12 g/mol
LogP2.95
Rot. Bonds4

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide (PubChem CID 2389896) has the molecular formula C11H11Br2N5OS and a molecular weight of 421.12 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
PubChem CID2389896
Molecular FormulaC11H11Br2N5OS
Molecular Weight421.12 g/mol
Exact Mass418.91
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
SMILESCc1cc(Br)c(NC(=O)CSc2n[nH]c(N)n2)c(Br)c1
InChIInChI=1S/C11H11Br2N5OS/c1-5-2-6(12)9(7(13)3-5)15-8(19)4-20-11-16-10(14)17-18-11/h2-3H,4H2,1H3,(H,15,19)(H3,14,16,17,18)
InChIKeySZRCNCATSNCBRK-UHFFFAOYSA-N
XLogP2.95
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.12
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide
CID 2999029
N-(2,6-dibromo-4-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 4879533
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dibromophenyl)acetamide
CID 4143032
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide
CID 2408149
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 2427762
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
CID 2428896
N-(2,6-dibromo-4-methylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4640825
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide
CID 8010194
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide
CID 16367575
(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide
CID 41131519
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide
CID 41131520
2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 853336

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide (CID 2389896) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide is Cc1cc(Br)c(NC(=O)CSc2n[nH]c(N)n2)c(Br)c1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide?
The InChIKey is SZRCNCATSNCBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2N5OS/c1-5-2-6(12)9(7(13)3-5)15-8(19)4-20-11-16-10(14)17-18-11/h2-3H,4H2,1H3,(H,15,19)(H3,14,16,17,18).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide has a molecular weight of 421.12 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide is sourced from PubChem (CID 2389896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).