4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenol

C9H8ClN5O — CID 72547280

IUPAC4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenol
SMILESNc1nc(Cl)nc(Nc2ccc(O)cc2)n1
InChIInChI=1S/C9H8ClN5O/c10-7-13-8(11)15-9(14-7)12-5-1-3-6(16)4-2-5/h1-4,16H,(H3,11,12,13,14,15)
InChIKeyMJFJFEHMDGMEJD-UHFFFAOYSA-N
MW237.65 g/mol
LogP1.56
Rot. Bonds2

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

4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenol (PubChem CID 72547280) has the molecular formula C9H8ClN5O and a molecular weight of 237.65 g/mol. Its IUPAC name is 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenol.

Molecular Properties

Compound Name4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenol
PubChem CID72547280
Molecular FormulaC9H8ClN5O
Molecular Weight237.65 g/mol
Exact Mass237.04
IUPAC Name4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenol
SMILESNc1nc(Cl)nc(Nc2ccc(O)cc2)n1
InChIInChI=1S/C9H8ClN5O/c10-7-13-8(11)15-9(14-7)12-5-1-3-6(16)4-2-5/h1-4,16H,(H3,11,12,13,14,15)
InChIKeyMJFJFEHMDGMEJD-UHFFFAOYSA-N
XLogP1.56
TPSA96.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.65
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenol?
The IUPAC name of 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenol (CID 72547280) is 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenol.
What is the SMILES notation for 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenol?
The canonical SMILES for 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenol is Nc1nc(Cl)nc(Nc2ccc(O)cc2)n1.
What is the InChIKey of 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenol?
The InChIKey is MJFJFEHMDGMEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN5O/c10-7-13-8(11)15-9(14-7)12-5-1-3-6(16)4-2-5/h1-4,16H,(H3,11,12,13,14,15).
What are the key properties of 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenol?
4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenol has a molecular weight of 237.65 g/mol, XLogP of 1.56, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenol is sourced from PubChem (CID 72547280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).