2-N-[4-(4-chlorophenoxy)phenyl]-1,3,5-triazine-2,4-diamine

C15H12ClN5O — CID 2730286

IUPAC2-N-[4-(4-chlorophenoxy)phenyl]-1,3,5-triazine-2,4-diamine
SMILESNc1ncnc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C15H12ClN5O/c16-10-1-5-12(6-2-10)22-13-7-3-11(4-8-13)20-15-19-9-18-14(17)21-15/h1-9H,(H3,17,18,19,20,21)
InChIKeyJSPXITPXMRLRIW-UHFFFAOYSA-N
MW313.75 g/mol
LogP3.64
Rot. Bonds4

About 2-N-[4-(4-chlorophenoxy)phenyl]-1,3,5-triazine-2,4-diamine

2-N-[4-(4-chlorophenoxy)phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 2730286) has the molecular formula C15H12ClN5O and a molecular weight of 313.75 g/mol. Its IUPAC name is 2-N-[4-(4-chlorophenoxy)phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(4-chlorophenoxy)phenyl]-1,3,5-triazine-2,4-diamine
PubChem CID2730286
Molecular FormulaC15H12ClN5O
Molecular Weight313.75 g/mol
Exact Mass313.07
IUPAC Name2-N-[4-(4-chlorophenoxy)phenyl]-1,3,5-triazine-2,4-diamine
SMILESNc1ncnc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C15H12ClN5O/c16-10-1-5-12(6-2-10)22-13-7-3-11(4-8-13)20-15-19-9-18-14(17)21-15/h1-9H,(H3,17,18,19,20,21)
InChIKeyJSPXITPXMRLRIW-UHFFFAOYSA-N
XLogP3.64
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.75
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(4-chlorophenoxy)phenyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[4-(4-chlorophenoxy)phenyl]-1,3,5-triazine-2,4-diamine (CID 2730286) is 2-N-[4-(4-chlorophenoxy)phenyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(4-chlorophenoxy)phenyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[4-(4-chlorophenoxy)phenyl]-1,3,5-triazine-2,4-diamine is Nc1ncnc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)n1.
What is the InChIKey of 2-N-[4-(4-chlorophenoxy)phenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is JSPXITPXMRLRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O/c16-10-1-5-12(6-2-10)22-13-7-3-11(4-8-13)20-15-19-9-18-14(17)21-15/h1-9H,(H3,17,18,19,20,21).
What are the key properties of 2-N-[4-(4-chlorophenoxy)phenyl]-1,3,5-triazine-2,4-diamine?
2-N-[4-(4-chlorophenoxy)phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 313.75 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(4-chlorophenoxy)phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 2730286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).