N-(3-bromophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide

C13H13BrN4O2S — CID 136687558

IUPACN-(3-bromophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
SMILESCc1nnc(SC(C)C(=O)Nc2cccc(Br)c2)[nH]c1=O
InChIInChI=1S/C13H13BrN4O2S/c1-7-11(19)16-13(18-17-7)21-8(2)12(20)15-10-5-3-4-9(14)6-10/h3-6,8H,1-2H3,(H,15,20)(H,16,18,19)
InChIKeyYFYZXVGGOMHCRA-UHFFFAOYSA-N
MW369.24 g/mol
LogP2.36
Rot. Bonds4

About N-(3-bromophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide

N-(3-bromophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide (PubChem CID 136687558) has the molecular formula C13H13BrN4O2S and a molecular weight of 369.24 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
PubChem CID136687558
Molecular FormulaC13H13BrN4O2S
Molecular Weight369.24 g/mol
Exact Mass367.99
IUPAC NameN-(3-bromophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
SMILESCc1nnc(SC(C)C(=O)Nc2cccc(Br)c2)[nH]c1=O
InChIInChI=1S/C13H13BrN4O2S/c1-7-11(19)16-13(18-17-7)21-8(2)12(20)15-10-5-3-4-9(14)6-10/h3-6,8H,1-2H3,(H,15,20)(H,16,18,19)
InChIKeyYFYZXVGGOMHCRA-UHFFFAOYSA-N
XLogP2.36
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-phenylpropanamide
CID 135417581
(2R)-N-(4-ethylphenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 135552583
N-(3-bromophenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136685473
ethyl 4-[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoate
CID 136687644
methyl 2-[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoate
CID 136687593
N-(3-bromophenyl)-2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136685642
(2S)-N-(3-bromophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8888537
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 136685856
N-(2,5-dimethoxyphenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 136687658
2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 136687567
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 135552557
N-(3-acetylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136686121

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(3-bromophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide (CID 136687558) is N-(3-bromophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(3-bromophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(3-bromophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide is Cc1nnc(SC(C)C(=O)Nc2cccc(Br)c2)[nH]c1=O.
What is the InChIKey of N-(3-bromophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide?
The InChIKey is YFYZXVGGOMHCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O2S/c1-7-11(19)16-13(18-17-7)21-8(2)12(20)15-10-5-3-4-9(14)6-10/h3-6,8H,1-2H3,(H,15,20)(H,16,18,19).
What are the key properties of N-(3-bromophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide?
N-(3-bromophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide has a molecular weight of 369.24 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 136687558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).