4-amino-N-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzamide

C12H13N5O3S — CID 107785632

IUPAC4-amino-N-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzamide
SMILESCNC(=O)c1ccc(N)c(Sc2nc(=O)c(=O)[nH]n2C)c1
InChIInChI=1S/C12H13N5O3S/c1-14-9(18)6-3-4-7(13)8(5-6)21-12-15-10(19)11(20)16-17(12)2/h3-5H,13H2,1-2H3,(H,14,18)(H,16,20)
InChIKeyZIOLEQHMAHTQKM-UHFFFAOYSA-N
MW307.34 g/mol
LogP-0.44
Rot. Bonds3

About 4-amino-N-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzamide

4-amino-N-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzamide (PubChem CID 107785632) has the molecular formula C12H13N5O3S and a molecular weight of 307.34 g/mol. Its IUPAC name is 4-amino-N-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzamide.

Molecular Properties

Compound Name4-amino-N-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzamide
PubChem CID107785632
Molecular FormulaC12H13N5O3S
Molecular Weight307.34 g/mol
Exact Mass307.07
IUPAC Name4-amino-N-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzamide
SMILESCNC(=O)c1ccc(N)c(Sc2nc(=O)c(=O)[nH]n2C)c1
InChIInChI=1S/C12H13N5O3S/c1-14-9(18)6-3-4-7(13)8(5-6)21-12-15-10(19)11(20)16-17(12)2/h3-5H,13H2,1-2H3,(H,14,18)(H,16,20)
InChIKeyZIOLEQHMAHTQKM-UHFFFAOYSA-N
XLogP-0.44
TPSA122.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide
CID 63357592
4-amino-N-methyl-3-(1-methylimidazol-2-yl)sulfanylbenzamide
CID 63357331
4-amino-N-methyl-3-(1,3-thiazol-2-ylsulfanyl)benzamide
CID 63357334
4-amino-3-(4-methoxyphenyl)sulfanyl-N-methylbenzamide
CID 63357504
3-(3-aminophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785698
2-methyl-3-[2-(methylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazine-5,6-dione
CID 107783333
4-amino-N-methyl-3-pyrimidin-4-ylsulfanylbenzamide
CID 63697796
4-amino-N-methyl-3-(7H-purin-6-ylsulfanyl)benzamide
CID 63357462
4-amino-3-(2,5-difluorophenyl)sulfanyl-N-methylbenzamide
CID 63357200
4-amino-N-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzamide
CID 104602752
ethyl 2-[2-amino-5-(methylcarbamoyl)phenyl]sulfanylacetate
CID 63357249
3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carboximidamide
CID 107786051

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzamide?
The IUPAC name of 4-amino-N-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzamide (CID 107785632) is 4-amino-N-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzamide.
What is the SMILES notation for 4-amino-N-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzamide?
The canonical SMILES for 4-amino-N-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzamide is CNC(=O)c1ccc(N)c(Sc2nc(=O)c(=O)[nH]n2C)c1.
What is the InChIKey of 4-amino-N-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzamide?
The InChIKey is ZIOLEQHMAHTQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3S/c1-14-9(18)6-3-4-7(13)8(5-6)21-12-15-10(19)11(20)16-17(12)2/h3-5H,13H2,1-2H3,(H,14,18)(H,16,20).
What are the key properties of 4-amino-N-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzamide?
4-amino-N-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzamide has a molecular weight of 307.34 g/mol, XLogP of -0.44, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzamide is sourced from PubChem (CID 107785632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).