[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] hydrogen sulfite

C9H6Cl2N4O3S — CID 56978378

IUPAC[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] hydrogen sulfite
SMILESO=S(O)Oc1ccc(Nc2nc(Cl)nc(Cl)n2)cc1
InChIInChI=1S/C9H6Cl2N4O3S/c10-7-13-8(11)15-9(14-7)12-5-1-3-6(4-2-5)18-19(16)17/h1-4H,(H,16,17)(H,12,13,14,15)
InChIKeyOCABUXACFGWHEQ-UHFFFAOYSA-N
MW321.15 g/mol
LogP2.44
Rot. Bonds4

About [4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] hydrogen sulfite

[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] hydrogen sulfite (PubChem CID 56978378) has the molecular formula C9H6Cl2N4O3S and a molecular weight of 321.15 g/mol. Its IUPAC name is [4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] hydrogen sulfite.

Molecular Properties

Compound Name[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] hydrogen sulfite
PubChem CID56978378
Molecular FormulaC9H6Cl2N4O3S
Molecular Weight321.15 g/mol
Exact Mass319.95
IUPAC Name[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] hydrogen sulfite
SMILESO=S(O)Oc1ccc(Nc2nc(Cl)nc(Cl)n2)cc1
InChIInChI=1S/C9H6Cl2N4O3S/c10-7-13-8(11)15-9(14-7)12-5-1-3-6(4-2-5)18-19(16)17/h1-4H,(H,16,17)(H,12,13,14,15)
InChIKeyOCABUXACFGWHEQ-UHFFFAOYSA-N
XLogP2.44
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.15
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,6-dichloro-N-[4-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenoxy]phenyl]-1,3,5-triazin-2-amine
CID 102176522
6-chloro-2-N,4-N-bis(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 23191
2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]ethyl hydrogen sulfate
CID 101054965
4-chloro-N-(4-ethoxyphenyl)-6-propoxy-1,3,5-triazin-2-amine
CID 62868487
4-chloro-N-(4-methoxyphenyl)-6-propan-2-yloxy-1,3,5-triazin-2-amine
CID 62870184
6-chloro-2-N-(4-methoxyphenyl)-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 80760173
6-chloro-2-N-(4-propan-2-yloxyphenyl)-1,3,5-triazine-2,4-diamine
CID 80755806
6-chloro-2-N-(4-ethoxyphenyl)-4-N-ethyl-1,3,5-triazine-2,4-diamine
CID 80768213
4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]phenol
CID 59860984
4-chloro-N-(4-chlorophenyl)-6-methoxy-1,3,5-triazin-2-amine
CID 14362435
4,6-dichloro-N-[4-(4-ethylphenyl)phenyl]-1,3,5-triazin-2-amine
CID 135338335
4,6-dichloro-N-(4-methoxyphenyl)pyrimidin-2-amine
CID 10849619

Frequently Asked Questions

What is the IUPAC name of [4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] hydrogen sulfite?
The IUPAC name of [4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] hydrogen sulfite (CID 56978378) is [4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] hydrogen sulfite.
What is the SMILES notation for [4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] hydrogen sulfite?
The canonical SMILES for [4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] hydrogen sulfite is O=S(O)Oc1ccc(Nc2nc(Cl)nc(Cl)n2)cc1.
What is the InChIKey of [4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] hydrogen sulfite?
The InChIKey is OCABUXACFGWHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2N4O3S/c10-7-13-8(11)15-9(14-7)12-5-1-3-6(4-2-5)18-19(16)17/h1-4H,(H,16,17)(H,12,13,14,15).
What are the key properties of [4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] hydrogen sulfite?
[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] hydrogen sulfite has a molecular weight of 321.15 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] hydrogen sulfite is sourced from PubChem (CID 56978378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).