5-chloro-3-sulfonyl-2H-1,2,4-triazine

C3H2ClN3O2S — CID 87990452

IUPAC5-chloro-3-sulfonyl-2H-1,2,4-triazine
SMILESO=S(=O)=c1nc(Cl)cn[nH]1
InChIInChI=1S/C3H2ClN3O2S/c4-2-1-5-7-3(6-2)10(8)9/h1,7H
InChIKeyIUDFVKWDVWDSHV-UHFFFAOYSA-N
MW179.59 g/mol
LogP-0.13
Rot. Bonds

About 5-chloro-3-sulfonyl-2H-1,2,4-triazine

5-chloro-3-sulfonyl-2H-1,2,4-triazine (PubChem CID 87990452) has the molecular formula C3H2ClN3O2S and a molecular weight of 179.59 g/mol. Its IUPAC name is 5-chloro-3-sulfonyl-2H-1,2,4-triazine.

Molecular Properties

Compound Name5-chloro-3-sulfonyl-2H-1,2,4-triazine
PubChem CID87990452
Molecular FormulaC3H2ClN3O2S
Molecular Weight179.59 g/mol
Exact Mass178.96
IUPAC Name5-chloro-3-sulfonyl-2H-1,2,4-triazine
SMILESO=S(=O)=c1nc(Cl)cn[nH]1
InChIInChI=1S/C3H2ClN3O2S/c4-2-1-5-7-3(6-2)10(8)9/h1,7H
InChIKeyIUDFVKWDVWDSHV-UHFFFAOYSA-N
XLogP-0.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.59
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 176927046
5-bromo-1H-pyrazole-4-sulfinic acid
CID 146013861
5-chloro-4-nitro-1H-pyrazole
CID 18769507
3-chloro-1H-pyrazole-5-sulfinic acid
CID 174714301
(Z)-3-(4-chloro-1H-pyrazol-5-yl)prop-2-enamide
CID 55268080
1H-indazole;methylsulfinylmethane;osmium;tetrachloride
CID 25015525
5-chloro-1,2,4-triazine-3-sulfinate
CID 91457643
5-(chloromethyl)-4-fluoro-1H-pyrazole
CID 135350699
5-methyl-4-[(5-methyl-1H-pyrazol-4-yl)sulfinyl]-1H-pyrazole
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carbonyl dichloride;1H-indazole
CID 158934789

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-sulfonyl-2H-1,2,4-triazine?
The IUPAC name of 5-chloro-3-sulfonyl-2H-1,2,4-triazine (CID 87990452) is 5-chloro-3-sulfonyl-2H-1,2,4-triazine.
What is the SMILES notation for 5-chloro-3-sulfonyl-2H-1,2,4-triazine?
The canonical SMILES for 5-chloro-3-sulfonyl-2H-1,2,4-triazine is O=S(=O)=c1nc(Cl)cn[nH]1.
What is the InChIKey of 5-chloro-3-sulfonyl-2H-1,2,4-triazine?
The InChIKey is IUDFVKWDVWDSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2ClN3O2S/c4-2-1-5-7-3(6-2)10(8)9/h1,7H.
What are the key properties of 5-chloro-3-sulfonyl-2H-1,2,4-triazine?
5-chloro-3-sulfonyl-2H-1,2,4-triazine has a molecular weight of 179.59 g/mol, XLogP of -0.13, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-sulfonyl-2H-1,2,4-triazine is sourced from PubChem (CID 87990452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).