[3-(3-amino-5-phenyl-1,2,4-triazin-6-yl)phenyl]methanesulfinic acid

C16H14N4O2S — CID 174665322

IUPAC[3-(3-amino-5-phenyl-1,2,4-triazin-6-yl)phenyl]methanesulfinic acid
SMILESNc1nnc(-c2cccc(CS(=O)O)c2)c(-c2ccccc2)n1
InChIInChI=1S/C16H14N4O2S/c17-16-18-14(12-6-2-1-3-7-12)15(19-20-16)13-8-4-5-11(9-13)10-23(21)22/h1-9H,10H2,(H,21,22)(H2,17,18,20)
InChIKeyAANBYNVWRBHUMW-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.51
Rot. Bonds4

About [3-(3-amino-5-phenyl-1,2,4-triazin-6-yl)phenyl]methanesulfinic acid

[3-(3-amino-5-phenyl-1,2,4-triazin-6-yl)phenyl]methanesulfinic acid (PubChem CID 174665322) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is [3-(3-amino-5-phenyl-1,2,4-triazin-6-yl)phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[3-(3-amino-5-phenyl-1,2,4-triazin-6-yl)phenyl]methanesulfinic acid
PubChem CID174665322
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name[3-(3-amino-5-phenyl-1,2,4-triazin-6-yl)phenyl]methanesulfinic acid
SMILESNc1nnc(-c2cccc(CS(=O)O)c2)c(-c2ccccc2)n1
InChIInChI=1S/C16H14N4O2S/c17-16-18-14(12-6-2-1-3-7-12)15(19-20-16)13-8-4-5-11(9-13)10-23(21)22/h1-9H,10H2,(H,21,22)(H2,17,18,20)
InChIKeyAANBYNVWRBHUMW-UHFFFAOYSA-N
XLogP2.51
TPSA101.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-phenylphenyl)methanesulfinic acid
CID 174376482
6-(3-bromophenyl)-5-phenyl-1,2,4-triazin-3-amine
CID 53354729
6-(3-bromophenyl)-5-phenyl-1,2,4-triazin-3-amine
CID 159353991
6-(3-fluorophenyl)-5-phenyl-1,2,4-triazin-3-amine
CID 158796576
6-(3-methylsulfonylphenyl)-5-phenyl-1,2,4-triazin-3-amine
CID 53353331
6-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazin-3-amine
CID 53353233
6-(2,6-dimethoxy-4-pyridinyl)-5-phenyl-1,2,4-triazin-3-amine
CID 67365074
[3-(2-amino-2-oxoethyl)phenyl]methanesulfinic acid
CID 174767314
6-(3-morpholin-4-ylphenyl)-5-phenyl-1,2,4-triazin-3-amine
CID 53353808
[3-[5-amino-6-(1,3-benzoxazol-2-yl)pyrazin-2-yl]phenyl]methanesulfinic acid
CID 175272073
[3-(1,3-thiazol-5-yl)phenyl]methanesulfinic acid
CID 174709475
6-[2-[ethyl(methyl)amino]-6-methyl-4-pyridinyl]-5-phenyl-1,2,4-triazin-3-amine
CID 67364062

Frequently Asked Questions

What is the IUPAC name of [3-(3-amino-5-phenyl-1,2,4-triazin-6-yl)phenyl]methanesulfinic acid?
The IUPAC name of [3-(3-amino-5-phenyl-1,2,4-triazin-6-yl)phenyl]methanesulfinic acid (CID 174665322) is [3-(3-amino-5-phenyl-1,2,4-triazin-6-yl)phenyl]methanesulfinic acid.
What is the SMILES notation for [3-(3-amino-5-phenyl-1,2,4-triazin-6-yl)phenyl]methanesulfinic acid?
The canonical SMILES for [3-(3-amino-5-phenyl-1,2,4-triazin-6-yl)phenyl]methanesulfinic acid is Nc1nnc(-c2cccc(CS(=O)O)c2)c(-c2ccccc2)n1.
What is the InChIKey of [3-(3-amino-5-phenyl-1,2,4-triazin-6-yl)phenyl]methanesulfinic acid?
The InChIKey is AANBYNVWRBHUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c17-16-18-14(12-6-2-1-3-7-12)15(19-20-16)13-8-4-5-11(9-13)10-23(21)22/h1-9H,10H2,(H,21,22)(H2,17,18,20).
What are the key properties of [3-(3-amino-5-phenyl-1,2,4-triazin-6-yl)phenyl]methanesulfinic acid?
[3-(3-amino-5-phenyl-1,2,4-triazin-6-yl)phenyl]methanesulfinic acid has a molecular weight of 326.38 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-amino-5-phenyl-1,2,4-triazin-6-yl)phenyl]methanesulfinic acid is sourced from PubChem (CID 174665322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).