1-[2-chloro-4-(2,4,6-trimethylphenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanone

C19H18ClN3O2 — CID 90161958

IUPAC1-[2-chloro-4-(2,4,6-trimethylphenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESCc1cc(C)c(Oc2ccc(C(=O)Cn3cncn3)c(Cl)c2)c(C)c1
InChIInChI=1S/C19H18ClN3O2/c1-12-6-13(2)19(14(3)7-12)25-15-4-5-16(17(20)8-15)18(24)9-23-11-21-10-22-23/h4-8,10-11H,9H2,1-3H3
InChIKeyIWKXCKPFZAWQJR-UHFFFAOYSA-N
MW355.83 g/mol
LogP4.53
Rot. Bonds5

About 1-[2-chloro-4-(2,4,6-trimethylphenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanone

1-[2-chloro-4-(2,4,6-trimethylphenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 90161958) has the molecular formula C19H18ClN3O2 and a molecular weight of 355.83 g/mol. Its IUPAC name is 1-[2-chloro-4-(2,4,6-trimethylphenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[2-chloro-4-(2,4,6-trimethylphenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID90161958
Molecular FormulaC19H18ClN3O2
Molecular Weight355.83 g/mol
Exact Mass355.11
IUPAC Name1-[2-chloro-4-(2,4,6-trimethylphenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESCc1cc(C)c(Oc2ccc(C(=O)Cn3cncn3)c(Cl)c2)c(C)c1
InChIInChI=1S/C19H18ClN3O2/c1-12-6-13(2)19(14(3)7-12)25-15-4-5-16(17(20)8-15)18(24)9-23-11-21-10-22-23/h4-8,10-11H,9H2,1-3H3
InChIKeyIWKXCKPFZAWQJR-UHFFFAOYSA-N
XLogP4.53
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(2,4,6-trimethylphenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[2-chloro-4-(2,4,6-trimethylphenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanone (CID 90161958) is 1-[2-chloro-4-(2,4,6-trimethylphenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[2-chloro-4-(2,4,6-trimethylphenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[2-chloro-4-(2,4,6-trimethylphenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanone is Cc1cc(C)c(Oc2ccc(C(=O)Cn3cncn3)c(Cl)c2)c(C)c1.
What is the InChIKey of 1-[2-chloro-4-(2,4,6-trimethylphenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is IWKXCKPFZAWQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2/c1-12-6-13(2)19(14(3)7-12)25-15-4-5-16(17(20)8-15)18(24)9-23-11-21-10-22-23/h4-8,10-11H,9H2,1-3H3.
What are the key properties of 1-[2-chloro-4-(2,4,6-trimethylphenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanone?
1-[2-chloro-4-(2,4,6-trimethylphenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 355.83 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(2,4,6-trimethylphenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 90161958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).