4,6-dichloro-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-amine

C9H6Cl2N4O2S — CID 19022516

IUPAC4,6-dichloro-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-amine
SMILESO=S(=O)=C1C=CC(Nc2nc(Cl)nc(Cl)n2)=CC1
InChIInChI=1S/C9H6Cl2N4O2S/c10-7-13-8(11)15-9(14-7)12-5-1-3-6(4-2-5)18(16)17/h1-3H,4H2,(H,12,13,14,15)
InChIKeyWXHHSHQVZBQUNR-UHFFFAOYSA-N
MW305.15 g/mol
LogP1.49
Rot. Bonds2

About 4,6-dichloro-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-amine

4,6-dichloro-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-amine (PubChem CID 19022516) has the molecular formula C9H6Cl2N4O2S and a molecular weight of 305.15 g/mol. Its IUPAC name is 4,6-dichloro-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4,6-dichloro-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-amine
PubChem CID19022516
Molecular FormulaC9H6Cl2N4O2S
Molecular Weight305.15 g/mol
Exact Mass303.96
IUPAC Name4,6-dichloro-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-amine
SMILESO=S(=O)=C1C=CC(Nc2nc(Cl)nc(Cl)n2)=CC1
InChIInChI=1S/C9H6Cl2N4O2S/c10-7-13-8(11)15-9(14-7)12-5-1-3-6(4-2-5)18(16)17/h1-3H,4H2,(H,12,13,14,15)
InChIKeyWXHHSHQVZBQUNR-UHFFFAOYSA-N
XLogP1.49
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.15
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4,6-dichloro-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-amine (CID 19022516) is 4,6-dichloro-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4,6-dichloro-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4,6-dichloro-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-amine is O=S(=O)=C1C=CC(Nc2nc(Cl)nc(Cl)n2)=CC1.
What is the InChIKey of 4,6-dichloro-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is WXHHSHQVZBQUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2N4O2S/c10-7-13-8(11)15-9(14-7)12-5-1-3-6(4-2-5)18(16)17/h1-3H,4H2,(H,12,13,14,15).
What are the key properties of 4,6-dichloro-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-amine?
4,6-dichloro-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 305.15 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 19022516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).