6-[4-(4-chloro-3-methylphenoxy)phenyl]-1,3,5-triazine-2,4-diamine

C16H14ClN5O — CID 127036394

IUPAC6-[4-(4-chloro-3-methylphenoxy)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCc1cc(Oc2ccc(-c3nc(N)nc(N)n3)cc2)ccc1Cl
InChIInChI=1S/C16H14ClN5O/c1-9-8-12(6-7-13(9)17)23-11-4-2-10(3-5-11)14-20-15(18)22-16(19)21-14/h2-8H,1H3,(H4,18,19,20,21,22)
InChIKeyIQPJYLRXFRKUOS-UHFFFAOYSA-N
MW327.78 g/mol
LogP3.46
Rot. Bonds3

About 6-[4-(4-chloro-3-methylphenoxy)phenyl]-1,3,5-triazine-2,4-diamine

6-[4-(4-chloro-3-methylphenoxy)phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 127036394) has the molecular formula C16H14ClN5O and a molecular weight of 327.78 g/mol. Its IUPAC name is 6-[4-(4-chloro-3-methylphenoxy)phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[4-(4-chloro-3-methylphenoxy)phenyl]-1,3,5-triazine-2,4-diamine
PubChem CID127036394
Molecular FormulaC16H14ClN5O
Molecular Weight327.78 g/mol
Exact Mass327.09
IUPAC Name6-[4-(4-chloro-3-methylphenoxy)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCc1cc(Oc2ccc(-c3nc(N)nc(N)n3)cc2)ccc1Cl
InChIInChI=1S/C16H14ClN5O/c1-9-8-12(6-7-13(9)17)23-11-4-2-10(3-5-11)14-20-15(18)22-16(19)21-14/h2-8H,1H3,(H4,18,19,20,21,22)
InChIKeyIQPJYLRXFRKUOS-UHFFFAOYSA-N
XLogP3.46
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-chloro-3-methylphenoxy)phenyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[4-(4-chloro-3-methylphenoxy)phenyl]-1,3,5-triazine-2,4-diamine (CID 127036394) is 6-[4-(4-chloro-3-methylphenoxy)phenyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[4-(4-chloro-3-methylphenoxy)phenyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[4-(4-chloro-3-methylphenoxy)phenyl]-1,3,5-triazine-2,4-diamine is Cc1cc(Oc2ccc(-c3nc(N)nc(N)n3)cc2)ccc1Cl.
What is the InChIKey of 6-[4-(4-chloro-3-methylphenoxy)phenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is IQPJYLRXFRKUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O/c1-9-8-12(6-7-13(9)17)23-11-4-2-10(3-5-11)14-20-15(18)22-16(19)21-14/h2-8H,1H3,(H4,18,19,20,21,22).
What are the key properties of 6-[4-(4-chloro-3-methylphenoxy)phenyl]-1,3,5-triazine-2,4-diamine?
6-[4-(4-chloro-3-methylphenoxy)phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 327.78 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-chloro-3-methylphenoxy)phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 127036394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).