[2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenyl]-1,3,2-dithiarsolan-4-yl]methanol

C12H15AsN6OS2 — CID 10311

IUPAC[2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenyl]-1,3,2-dithiarsolan-4-yl]methanol
SMILESNc1nc(N)nc(Nc2ccc([As]3SCC(CO)S3)cc2)n1
InChIInChI=1S/C12H15AsN6OS2/c14-10-17-11(15)19-12(18-10)16-8-3-1-7(2-4-8)13-21-6-9(5-20)22-13/h1-4,9,20H,5-6H2,(H5,14,15,16,17,18,19)
InChIKeyJCYZMTMYPZHVBF-UHFFFAOYSA-N
MW398.35 g/mol
LogP0.32
Rot. Bonds4

About [2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenyl]-1,3,2-dithiarsolan-4-yl]methanol

[2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenyl]-1,3,2-dithiarsolan-4-yl]methanol (PubChem CID 10311) has the molecular formula C12H15AsN6OS2 and a molecular weight of 398.35 g/mol. Its IUPAC name is [2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenyl]-1,3,2-dithiarsolan-4-yl]methanol.

Molecular Properties

Compound Name[2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenyl]-1,3,2-dithiarsolan-4-yl]methanol
PubChem CID10311
Molecular FormulaC12H15AsN6OS2
Molecular Weight398.35 g/mol
Exact Mass398.00
IUPAC Name[2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenyl]-1,3,2-dithiarsolan-4-yl]methanol
SMILESNc1nc(N)nc(Nc2ccc([As]3SCC(CO)S3)cc2)n1
InChIInChI=1S/C12H15AsN6OS2/c14-10-17-11(15)19-12(18-10)16-8-3-1-7(2-4-8)13-21-6-9(5-20)22-13/h1-4,9,20H,5-6H2,(H5,14,15,16,17,18,19)
InChIKeyJCYZMTMYPZHVBF-UHFFFAOYSA-N
XLogP0.32
TPSA122.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.35
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Melarsen oxide
CID 30830
Melarsomine Dihydrochloride
CID 123720
Melarsomine
CID 65962
Melarsen
CID 79871
Imol 881
CID 131702
2-[(4-Amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]ethanol
CID 1831623
Melarsomine hydrochloride
CID 19078241
Melarsonyl
CID 25908
1,3,2-Dithiarsolane-4,5-dicarboxylic acid, 2-(p-((4,6-diamino-s-triazin-2-yl)amino)phenyl)-, potassiumsalt
CID 71300631
[(4~{R})-2-[4-[[4,6-bis(azanyl)-1,3,5-triazin-2-yl]amino]phenyl]-1,3,2-dithiarsolan-4-yl]methanol
CID 171392443
[(2~{R},4~{S})-2-[4-[[4,6-bis(azanyl)-1,3,5-triazin-2-yl]amino]phenyl]-1,3,2-dithiarsolan-4-yl]methanol
CID 172011809
Mercaptoacetic acid,6-diamino-S-triazin-2-YL)amino]dithiobenzenearsonous acid, disodium salt
CID 54603942

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenyl]-1,3,2-dithiarsolan-4-yl]methanol?
The IUPAC name of [2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenyl]-1,3,2-dithiarsolan-4-yl]methanol (CID 10311) is [2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenyl]-1,3,2-dithiarsolan-4-yl]methanol.
What is the SMILES notation for [2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenyl]-1,3,2-dithiarsolan-4-yl]methanol?
The canonical SMILES for [2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenyl]-1,3,2-dithiarsolan-4-yl]methanol is Nc1nc(N)nc(Nc2ccc([As]3SCC(CO)S3)cc2)n1.
What is the InChIKey of [2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenyl]-1,3,2-dithiarsolan-4-yl]methanol?
The InChIKey is JCYZMTMYPZHVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15AsN6OS2/c14-10-17-11(15)19-12(18-10)16-8-3-1-7(2-4-8)13-21-6-9(5-20)22-13/h1-4,9,20H,5-6H2,(H5,14,15,16,17,18,19).
What are the key properties of [2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenyl]-1,3,2-dithiarsolan-4-yl]methanol?
[2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenyl]-1,3,2-dithiarsolan-4-yl]methanol has a molecular weight of 398.35 g/mol, XLogP of 0.32, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenyl]-1,3,2-dithiarsolan-4-yl]methanol is sourced from PubChem (CID 10311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).