2-chloro-4-(3,4-dimethylphenoxy)-6-pyrazol-1-yl-1,3,5-triazine

C14H12ClN5O — CID 62870497

IUPAC2-chloro-4-(3,4-dimethylphenoxy)-6-pyrazol-1-yl-1,3,5-triazine
SMILESCc1ccc(Oc2nc(Cl)nc(-n3cccn3)n2)cc1C
InChIInChI=1S/C14H12ClN5O/c1-9-4-5-11(8-10(9)2)21-14-18-12(15)17-13(19-14)20-7-3-6-16-20/h3-8H,1-2H3
InChIKeyZIEIZZDTVNDFBC-UHFFFAOYSA-N
MW301.74 g/mol
LogP3.12
Rot. Bonds3

About 2-chloro-4-(3,4-dimethylphenoxy)-6-pyrazol-1-yl-1,3,5-triazine

2-chloro-4-(3,4-dimethylphenoxy)-6-pyrazol-1-yl-1,3,5-triazine (PubChem CID 62870497) has the molecular formula C14H12ClN5O and a molecular weight of 301.74 g/mol. Its IUPAC name is 2-chloro-4-(3,4-dimethylphenoxy)-6-pyrazol-1-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-(3,4-dimethylphenoxy)-6-pyrazol-1-yl-1,3,5-triazine
PubChem CID62870497
Molecular FormulaC14H12ClN5O
Molecular Weight301.74 g/mol
Exact Mass301.07
IUPAC Name2-chloro-4-(3,4-dimethylphenoxy)-6-pyrazol-1-yl-1,3,5-triazine
SMILESCc1ccc(Oc2nc(Cl)nc(-n3cccn3)n2)cc1C
InChIInChI=1S/C14H12ClN5O/c1-9-4-5-11(8-10(9)2)21-14-18-12(15)17-13(19-14)20-7-3-6-16-20/h3-8H,1-2H3
InChIKeyZIEIZZDTVNDFBC-UHFFFAOYSA-N
XLogP3.12
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.74
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3,4-dimethylphenoxy)-6-pyrazol-1-yl-1,3,5-triazine?
The IUPAC name of 2-chloro-4-(3,4-dimethylphenoxy)-6-pyrazol-1-yl-1,3,5-triazine (CID 62870497) is 2-chloro-4-(3,4-dimethylphenoxy)-6-pyrazol-1-yl-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-(3,4-dimethylphenoxy)-6-pyrazol-1-yl-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-(3,4-dimethylphenoxy)-6-pyrazol-1-yl-1,3,5-triazine is Cc1ccc(Oc2nc(Cl)nc(-n3cccn3)n2)cc1C.
What is the InChIKey of 2-chloro-4-(3,4-dimethylphenoxy)-6-pyrazol-1-yl-1,3,5-triazine?
The InChIKey is ZIEIZZDTVNDFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O/c1-9-4-5-11(8-10(9)2)21-14-18-12(15)17-13(19-14)20-7-3-6-16-20/h3-8H,1-2H3.
What are the key properties of 2-chloro-4-(3,4-dimethylphenoxy)-6-pyrazol-1-yl-1,3,5-triazine?
2-chloro-4-(3,4-dimethylphenoxy)-6-pyrazol-1-yl-1,3,5-triazine has a molecular weight of 301.74 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3,4-dimethylphenoxy)-6-pyrazol-1-yl-1,3,5-triazine is sourced from PubChem (CID 62870497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).