4-chloro-2-[[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]phenol

C14H13ClN6O — CID 3434798

IUPAC4-chloro-2-[[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]phenol
SMILESCc1cc(C)n(-c2nncn2N=Cc2cc(Cl)ccc2O)n1
InChIInChI=1S/C14H13ClN6O/c1-9-5-10(2)21(19-9)14-18-16-8-20(14)17-7-11-6-12(15)3-4-13(11)22/h3-8,22H,1-2H3
InChIKeyDMOXCFBZBKEPCP-UHFFFAOYSA-N
MW316.75 g/mol
LogP2.32
Rot. Bonds3

About 4-chloro-2-[[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]phenol

4-chloro-2-[[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]phenol (PubChem CID 3434798) has the molecular formula C14H13ClN6O and a molecular weight of 316.75 g/mol. Its IUPAC name is 4-chloro-2-[[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]phenol
PubChem CID3434798
Molecular FormulaC14H13ClN6O
Molecular Weight316.75 g/mol
Exact Mass316.08
IUPAC Name4-chloro-2-[[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]phenol
SMILESCc1cc(C)n(-c2nncn2N=Cc2cc(Cl)ccc2O)n1
InChIInChI=1S/C14H13ClN6O/c1-9-5-10(2)21(19-9)14-18-16-8-20(14)17-7-11-6-12(15)3-4-13(11)22/h3-8,22H,1-2H3
InChIKeyDMOXCFBZBKEPCP-UHFFFAOYSA-N
XLogP2.32
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.75
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]phenol?
The IUPAC name of 4-chloro-2-[[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]phenol (CID 3434798) is 4-chloro-2-[[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]phenol.
What is the SMILES notation for 4-chloro-2-[[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]phenol?
The canonical SMILES for 4-chloro-2-[[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]phenol is Cc1cc(C)n(-c2nncn2N=Cc2cc(Cl)ccc2O)n1.
What is the InChIKey of 4-chloro-2-[[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]phenol?
The InChIKey is DMOXCFBZBKEPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN6O/c1-9-5-10(2)21(19-9)14-18-16-8-20(14)17-7-11-6-12(15)3-4-13(11)22/h3-8,22H,1-2H3.
What are the key properties of 4-chloro-2-[[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]phenol?
4-chloro-2-[[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]phenol has a molecular weight of 316.75 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]phenol is sourced from PubChem (CID 3434798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).