3-methoxy-1-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one

C13H15N3O3 — CID 3007424

IUPAC3-methoxy-1-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCOCC(C(=O)c1ccc(OC)cc1)n1cncn1
InChIInChI=1S/C13H15N3O3/c1-18-7-12(16-9-14-8-15-16)13(17)10-3-5-11(19-2)6-4-10/h3-6,8-9,12H,7H2,1-2H3
InChIKeyCGKBFQNXHHEDCL-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.36
Rot. Bonds6

About 3-methoxy-1-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one

3-methoxy-1-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 3007424) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-methoxy-1-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name3-methoxy-1-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID3007424
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name3-methoxy-1-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCOCC(C(=O)c1ccc(OC)cc1)n1cncn1
InChIInChI=1S/C13H15N3O3/c1-18-7-12(16-9-14-8-15-16)13(17)10-3-5-11(19-2)6-4-10/h3-6,8-9,12H,7H2,1-2H3
InChIKeyCGKBFQNXHHEDCL-UHFFFAOYSA-N
XLogP1.36
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 3-methoxy-1-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one (CID 3007424) is 3-methoxy-1-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 3-methoxy-1-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 3-methoxy-1-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one is COCC(C(=O)c1ccc(OC)cc1)n1cncn1.
What is the InChIKey of 3-methoxy-1-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is CGKBFQNXHHEDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-18-7-12(16-9-14-8-15-16)13(17)10-3-5-11(19-2)6-4-10/h3-6,8-9,12H,7H2,1-2H3.
What are the key properties of 3-methoxy-1-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one?
3-methoxy-1-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 261.28 g/mol, XLogP of 1.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 3007424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).