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

C11H8ClN3O3S — CID 107783022

IUPAC2-chloro-6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzaldehyde
SMILESCn1[nH]c(=O)c(=O)nc1Sc1cccc(Cl)c1C=O
InChIInChI=1S/C11H8ClN3O3S/c1-15-11(13-9(17)10(18)14-15)19-8-4-2-3-7(12)6(8)5-16/h2-5H,1H3,(H,14,18)
InChIKeyLAZYIUFULXMJAR-UHFFFAOYSA-N
MW297.72 g/mol
LogP1.09
Rot. Bonds3

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

2-chloro-6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzaldehyde (PubChem CID 107783022) has the molecular formula C11H8ClN3O3S and a molecular weight of 297.72 g/mol. Its IUPAC name is 2-chloro-6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzaldehyde.

Molecular Properties

Compound Name2-chloro-6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzaldehyde
PubChem CID107783022
Molecular FormulaC11H8ClN3O3S
Molecular Weight297.72 g/mol
Exact Mass297.00
IUPAC Name2-chloro-6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzaldehyde
SMILESCn1[nH]c(=O)c(=O)nc1Sc1cccc(Cl)c1C=O
InChIInChI=1S/C11H8ClN3O3S/c1-15-11(13-9(17)10(18)14-15)19-8-4-2-3-7(12)6(8)5-16/h2-5H,1H3,(H,14,18)
InChIKeyLAZYIUFULXMJAR-UHFFFAOYSA-N
XLogP1.09
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.72
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-2-nitrophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786185
3-(2-amino-3-fluorophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785627
2-chloro-6-(1-methyltetrazol-5-yl)sulfanylbenzaldehyde
CID 63802351
2-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzonitrile
CID 107785676
2-methyl-3-[2-(methylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazine-5,6-dione
CID 107783333
3-(2-amino-3-propan-2-yloxyphenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785695
3-[2-(1-hydroxyethyl)-3-methoxyphenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107783589
6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carbonitrile
CID 107785888
4-chloro-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzoic acid
CID 107782719
2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]-6-methylsulfanylbenzenecarboximidamide
CID 107786046
3-(3-aminophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785698
3-[4-(2-aminopropyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107783707

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzaldehyde?
The IUPAC name of 2-chloro-6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzaldehyde (CID 107783022) is 2-chloro-6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzaldehyde.
What is the SMILES notation for 2-chloro-6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzaldehyde?
The canonical SMILES for 2-chloro-6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzaldehyde is Cn1[nH]c(=O)c(=O)nc1Sc1cccc(Cl)c1C=O.
What is the InChIKey of 2-chloro-6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzaldehyde?
The InChIKey is LAZYIUFULXMJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O3S/c1-15-11(13-9(17)10(18)14-15)19-8-4-2-3-7(12)6(8)5-16/h2-5H,1H3,(H,14,18).
What are the key properties of 2-chloro-6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzaldehyde?
2-chloro-6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzaldehyde has a molecular weight of 297.72 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzaldehyde is sourced from PubChem (CID 107783022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).