2-(4-bromo-2-methylphenyl)sulfanyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetamide

C16H14BrN5OS — CID 25343377

IUPAC2-(4-bromo-2-methylphenyl)sulfanyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetamide
SMILESCc1cc(Br)ccc1SCC(=O)Nc1ccc(-n2cncn2)nc1
InChIInChI=1S/C16H14BrN5OS/c1-11-6-12(17)2-4-14(11)24-8-16(23)21-13-3-5-15(19-7-13)22-10-18-9-20-22/h2-7,9-10H,8H2,1H3,(H,21,23)
InChIKeyBVFGZUSWZBRGHU-UHFFFAOYSA-N
MW404.29 g/mol
LogP3.46
Rot. Bonds5

About 2-(4-bromo-2-methylphenyl)sulfanyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetamide

2-(4-bromo-2-methylphenyl)sulfanyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetamide (PubChem CID 25343377) has the molecular formula C16H14BrN5OS and a molecular weight of 404.29 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)sulfanyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)sulfanyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetamide
PubChem CID25343377
Molecular FormulaC16H14BrN5OS
Molecular Weight404.29 g/mol
Exact Mass403.01
IUPAC Name2-(4-bromo-2-methylphenyl)sulfanyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetamide
SMILESCc1cc(Br)ccc1SCC(=O)Nc1ccc(-n2cncn2)nc1
InChIInChI=1S/C16H14BrN5OS/c1-11-6-12(17)2-4-14(11)24-8-16(23)21-13-3-5-15(19-7-13)22-10-18-9-20-22/h2-7,9-10H,8H2,1H3,(H,21,23)
InChIKeyBVFGZUSWZBRGHU-UHFFFAOYSA-N
XLogP3.46
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-bromo-2-methylphenyl)sulfanyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetamide with MolForge

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Related Compounds

2-(4-bromo-2-methylphenyl)sulfanyl-N-(6-methoxy-3-pyridinyl)acetamide
CID 7478563
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzamide
CID 55566962
2-(4-bromo-2-methylphenyl)sulfanyl-N-[4-(hydroxymethyl)phenyl]acetamide
CID 64793360
3-(ethylamino)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]butanamide
CID 62839172
4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-N-methylbenzamide
CID 27872538
5-oxo-5-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]amino]pentanoic acid
CID 60941239
3-amino-2-methyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]propanamide
CID 62669805
2-(4-bromo-2-methylphenyl)sulfanyl-N-[4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-3-chlorophenyl]acetamide
CID 4844789
methyl 2-[4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]phenoxy]acetate
CID 55709184
2-(4-bromo-2-methylphenyl)sulfanyl-N-[4-(methylsulfamoyl)phenyl]acetamide
CID 24635386
2-(4-bromo-2-methylphenyl)sulfanyl-N-[4-(cyclopropylcarbamoylamino)phenyl]acetamide
CID 34206787
2-(4-bromo-2-methylphenyl)sulfanyl-N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)acetamide
CID 112807213

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetamide?
The IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetamide (CID 25343377) is 2-(4-bromo-2-methylphenyl)sulfanyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetamide.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)sulfanyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetamide?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)sulfanyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetamide is Cc1cc(Br)ccc1SCC(=O)Nc1ccc(-n2cncn2)nc1.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)sulfanyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetamide?
The InChIKey is BVFGZUSWZBRGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN5OS/c1-11-6-12(17)2-4-14(11)24-8-16(23)21-13-3-5-15(19-7-13)22-10-18-9-20-22/h2-7,9-10H,8H2,1H3,(H,21,23).
What are the key properties of 2-(4-bromo-2-methylphenyl)sulfanyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetamide?
2-(4-bromo-2-methylphenyl)sulfanyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetamide has a molecular weight of 404.29 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)sulfanyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetamide is sourced from PubChem (CID 25343377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).