4-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]phenol

C10H11N5OS — CID 47298329

IUPAC4-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]phenol
SMILESNc1nc(N)nc(CSc2ccc(O)cc2)n1
InChIInChI=1S/C10H11N5OS/c11-9-13-8(14-10(12)15-9)5-17-7-3-1-6(16)2-4-7/h1-4,16H,5H2,(H4,11,12,13,14,15)
InChIKeyVJQQKVHSYSEEOD-UHFFFAOYSA-N
MW249.30 g/mol
LogP1.03
Rot. Bonds3

About 4-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]phenol

4-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]phenol (PubChem CID 47298329) has the molecular formula C10H11N5OS and a molecular weight of 249.30 g/mol. Its IUPAC name is 4-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]phenol.

Molecular Properties

Compound Name4-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]phenol
PubChem CID47298329
Molecular FormulaC10H11N5OS
Molecular Weight249.30 g/mol
Exact Mass249.07
IUPAC Name4-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]phenol
SMILESNc1nc(N)nc(CSc2ccc(O)cc2)n1
InChIInChI=1S/C10H11N5OS/c11-9-13-8(14-10(12)15-9)5-17-7-3-1-6(16)2-4-7/h1-4,16H,5H2,(H4,11,12,13,14,15)
InChIKeyVJQQKVHSYSEEOD-UHFFFAOYSA-N
XLogP1.03
TPSA110.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]phenol?
The IUPAC name of 4-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]phenol (CID 47298329) is 4-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]phenol.
What is the SMILES notation for 4-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]phenol?
The canonical SMILES for 4-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]phenol is Nc1nc(N)nc(CSc2ccc(O)cc2)n1.
What is the InChIKey of 4-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]phenol?
The InChIKey is VJQQKVHSYSEEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5OS/c11-9-13-8(14-10(12)15-9)5-17-7-3-1-6(16)2-4-7/h1-4,16H,5H2,(H4,11,12,13,14,15).
What are the key properties of 4-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]phenol?
4-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]phenol has a molecular weight of 249.30 g/mol, XLogP of 1.03, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]phenol is sourced from PubChem (CID 47298329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).