N-(3-methylphenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide

C12H12N4O2S — CID 135831423

IUPACN-(3-methylphenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
SMILESCc1cccc(NC(=O)CSc2nncc(=O)[nH]2)c1
InChIInChI=1S/C12H12N4O2S/c1-8-3-2-4-9(5-8)14-11(18)7-19-12-15-10(17)6-13-16-12/h2-6H,7H2,1H3,(H,14,18)(H,15,16,17)
InChIKeyYQBKCGHPNGQJMQ-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.20
Rot. Bonds4

About N-(3-methylphenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide

N-(3-methylphenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide (PubChem CID 135831423) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
PubChem CID135831423
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC NameN-(3-methylphenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
SMILESCc1cccc(NC(=O)CSc2nncc(=O)[nH]2)c1
InChIInChI=1S/C12H12N4O2S/c1-8-3-2-4-9(5-8)14-11(18)7-19-12-15-10(17)6-13-16-12/h2-6H,7H2,1H3,(H,14,18)(H,15,16,17)
InChIKeyYQBKCGHPNGQJMQ-UHFFFAOYSA-N
XLogP1.20
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-methylphenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide (CID 135831423) is N-(3-methylphenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-methylphenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-methylphenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide is Cc1cccc(NC(=O)CSc2nncc(=O)[nH]2)c1.
What is the InChIKey of N-(3-methylphenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The InChIKey is YQBKCGHPNGQJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-8-3-2-4-9(5-8)14-11(18)7-19-12-15-10(17)6-13-16-12/h2-6H,7H2,1H3,(H,14,18)(H,15,16,17).
What are the key properties of N-(3-methylphenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
N-(3-methylphenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide has a molecular weight of 276.32 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 135831423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).