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

C11H9N5O2S — CID 107785676

IUPAC2-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzonitrile
SMILESCn1[nH]c(=O)c(=O)nc1Sc1cccc(C#N)c1N
InChIInChI=1S/C11H9N5O2S/c1-16-11(14-9(17)10(18)15-16)19-7-4-2-3-6(5-12)8(7)13/h2-4H,13H2,1H3,(H,15,18)
InChIKeyZNJNTJXLPKKSAU-UHFFFAOYSA-N
MW275.29 g/mol
LogP0.07
Rot. Bonds2

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

2-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzonitrile (PubChem CID 107785676) has the molecular formula C11H9N5O2S and a molecular weight of 275.29 g/mol. Its IUPAC name is 2-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name2-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzonitrile
PubChem CID107785676
Molecular FormulaC11H9N5O2S
Molecular Weight275.29 g/mol
Exact Mass275.05
IUPAC Name2-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzonitrile
SMILESCn1[nH]c(=O)c(=O)nc1Sc1cccc(C#N)c1N
InChIInChI=1S/C11H9N5O2S/c1-16-11(14-9(17)10(18)15-16)19-7-4-2-3-6(5-12)8(7)13/h2-4H,13H2,1H3,(H,15,18)
InChIKeyZNJNTJXLPKKSAU-UHFFFAOYSA-N
XLogP0.07
TPSA117.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 50.07
H-Bond Donors ≤ 52
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

3-amino-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carbonitrile
CID 107785716
3-(2-amino-3-propan-2-yloxyphenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785695
6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carbonitrile
CID 107785888
2-amino-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 104717565
3-(3-aminophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785698
2-amino-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 104717562
2-methyl-3-[2-(methylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazine-5,6-dione
CID 107783333
2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]-6-methylsulfanylbenzenecarboximidamide
CID 107786046
2-chloro-6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzaldehyde
CID 107783022
3-[2-(1-hydroxyethyl)-3-methoxyphenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107783589
3-[4-[(1S)-1-aminoethyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786128
2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carbonitrile
CID 114001443

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzonitrile?
The IUPAC name of 2-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzonitrile (CID 107785676) is 2-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 2-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzonitrile?
The canonical SMILES for 2-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzonitrile is Cn1[nH]c(=O)c(=O)nc1Sc1cccc(C#N)c1N.
What is the InChIKey of 2-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzonitrile?
The InChIKey is ZNJNTJXLPKKSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O2S/c1-16-11(14-9(17)10(18)15-16)19-7-4-2-3-6(5-12)8(7)13/h2-4H,13H2,1H3,(H,15,18).
What are the key properties of 2-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzonitrile?
2-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzonitrile has a molecular weight of 275.29 g/mol, XLogP of 0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 107785676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).