4-[4-(3-chlorophenoxy)phenyl]-3-methyl-1H-1,2,4-triazol-5-one

C15H12ClN3O2 — CID 90023914

IUPAC4-[4-(3-chlorophenoxy)phenyl]-3-methyl-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1-c1ccc(Oc2cccc(Cl)c2)cc1
InChIInChI=1S/C15H12ClN3O2/c1-10-17-18-15(20)19(10)12-5-7-13(8-6-12)21-14-4-2-3-11(16)9-14/h2-9H,1H3,(H,18,20)
InChIKeyNAXHDKVFQMWPNI-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.31
Rot. Bonds3

About 4-[4-(3-chlorophenoxy)phenyl]-3-methyl-1H-1,2,4-triazol-5-one

4-[4-(3-chlorophenoxy)phenyl]-3-methyl-1H-1,2,4-triazol-5-one (PubChem CID 90023914) has the molecular formula C15H12ClN3O2 and a molecular weight of 301.73 g/mol. Its IUPAC name is 4-[4-(3-chlorophenoxy)phenyl]-3-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[4-(3-chlorophenoxy)phenyl]-3-methyl-1H-1,2,4-triazol-5-one
PubChem CID90023914
Molecular FormulaC15H12ClN3O2
Molecular Weight301.73 g/mol
Exact Mass301.06
IUPAC Name4-[4-(3-chlorophenoxy)phenyl]-3-methyl-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1-c1ccc(Oc2cccc(Cl)c2)cc1
InChIInChI=1S/C15H12ClN3O2/c1-10-17-18-15(20)19(10)12-5-7-13(8-6-12)21-14-4-2-3-11(16)9-14/h2-9H,1H3,(H,18,20)
InChIKeyNAXHDKVFQMWPNI-UHFFFAOYSA-N
XLogP3.31
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chlorophenoxy)phenyl]-3-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[4-(3-chlorophenoxy)phenyl]-3-methyl-1H-1,2,4-triazol-5-one (CID 90023914) is 4-[4-(3-chlorophenoxy)phenyl]-3-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[4-(3-chlorophenoxy)phenyl]-3-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[4-(3-chlorophenoxy)phenyl]-3-methyl-1H-1,2,4-triazol-5-one is Cc1n[nH]c(=O)n1-c1ccc(Oc2cccc(Cl)c2)cc1.
What is the InChIKey of 4-[4-(3-chlorophenoxy)phenyl]-3-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is NAXHDKVFQMWPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2/c1-10-17-18-15(20)19(10)12-5-7-13(8-6-12)21-14-4-2-3-11(16)9-14/h2-9H,1H3,(H,18,20).
What are the key properties of 4-[4-(3-chlorophenoxy)phenyl]-3-methyl-1H-1,2,4-triazol-5-one?
4-[4-(3-chlorophenoxy)phenyl]-3-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 301.73 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chlorophenoxy)phenyl]-3-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 90023914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).