3,5-dioxo-2-(4-sulfanylphenyl)-1,2,4-triazine-6-carbonyl chloride

C10H6ClN3O3S — CID 141184913

IUPAC3,5-dioxo-2-(4-sulfanylphenyl)-1,2,4-triazine-6-carbonyl chloride
SMILESO=C(Cl)c1nn(-c2ccc(S)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C10H6ClN3O3S/c11-8(15)7-9(16)12-10(17)14(13-7)5-1-3-6(18)4-2-5/h1-4,18H,(H,12,16,17)
InChIKeyKPCFJIGKFHGJFS-UHFFFAOYSA-N
MW283.70 g/mol
LogP0.59
Rot. Bonds2

About 3,5-dioxo-2-(4-sulfanylphenyl)-1,2,4-triazine-6-carbonyl chloride

3,5-dioxo-2-(4-sulfanylphenyl)-1,2,4-triazine-6-carbonyl chloride (PubChem CID 141184913) has the molecular formula C10H6ClN3O3S and a molecular weight of 283.70 g/mol. Its IUPAC name is 3,5-dioxo-2-(4-sulfanylphenyl)-1,2,4-triazine-6-carbonyl chloride.

Molecular Properties

Compound Name3,5-dioxo-2-(4-sulfanylphenyl)-1,2,4-triazine-6-carbonyl chloride
PubChem CID141184913
Molecular FormulaC10H6ClN3O3S
Molecular Weight283.70 g/mol
Exact Mass282.98
IUPAC Name3,5-dioxo-2-(4-sulfanylphenyl)-1,2,4-triazine-6-carbonyl chloride
SMILESO=C(Cl)c1nn(-c2ccc(S)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C10H6ClN3O3S/c11-8(15)7-9(16)12-10(17)14(13-7)5-1-3-6(18)4-2-5/h1-4,18H,(H,12,16,17)
InChIKeyKPCFJIGKFHGJFS-UHFFFAOYSA-N
XLogP0.59
TPSA84.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.70
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 4186658
2-(3-bromo-4-chlorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 134123754
2-[4-(difluoromethoxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 134124119
6-acetyl-2-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-dione
CID 1479359
2-(3-bromophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 75481580
2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 2774699
2-(5-acetyl-2-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 171984932
2-[3,5-dichloro-4-(3-methyl-4-oxophthalazin-1-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 177195959
2-[4-[(4-chlorophenyl)-cyanomethyl]-3,5-dimethylphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 21288228
2-[3-(6-carboxy-3,5-dioxo-1,2,4-triazin-2-yl)-5-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 135489404
5-(2-hydroxyethyl)-2-(4-hydroxyphenyl)-4H-1,2,4-triazol-3-one
CID 136999564
2-[4-(4-acetyl-2-ethylphenoxy)-3-chloro-5-methylphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 134090666

Frequently Asked Questions

What is the IUPAC name of 3,5-dioxo-2-(4-sulfanylphenyl)-1,2,4-triazine-6-carbonyl chloride?
The IUPAC name of 3,5-dioxo-2-(4-sulfanylphenyl)-1,2,4-triazine-6-carbonyl chloride (CID 141184913) is 3,5-dioxo-2-(4-sulfanylphenyl)-1,2,4-triazine-6-carbonyl chloride.
What is the SMILES notation for 3,5-dioxo-2-(4-sulfanylphenyl)-1,2,4-triazine-6-carbonyl chloride?
The canonical SMILES for 3,5-dioxo-2-(4-sulfanylphenyl)-1,2,4-triazine-6-carbonyl chloride is O=C(Cl)c1nn(-c2ccc(S)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 3,5-dioxo-2-(4-sulfanylphenyl)-1,2,4-triazine-6-carbonyl chloride?
The InChIKey is KPCFJIGKFHGJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClN3O3S/c11-8(15)7-9(16)12-10(17)14(13-7)5-1-3-6(18)4-2-5/h1-4,18H,(H,12,16,17).
What are the key properties of 3,5-dioxo-2-(4-sulfanylphenyl)-1,2,4-triazine-6-carbonyl chloride?
3,5-dioxo-2-(4-sulfanylphenyl)-1,2,4-triazine-6-carbonyl chloride has a molecular weight of 283.70 g/mol, XLogP of 0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dioxo-2-(4-sulfanylphenyl)-1,2,4-triazine-6-carbonyl chloride is sourced from PubChem (CID 141184913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).