1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenylethanone

C17H16N4O2 — CID 753277

IUPAC1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenylethanone
SMILESCOc1ccc(-c2nc(N)n(C(=O)Cc3ccccc3)n2)cc1
InChIInChI=1S/C17H16N4O2/c1-23-14-9-7-13(8-10-14)16-19-17(18)21(20-16)15(22)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H2,18,19,20)
InChIKeyMDIYVBOFPAESAX-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.42
Rot. Bonds4

About 1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenylethanone

1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenylethanone (PubChem CID 753277) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenylethanone
PubChem CID753277
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenylethanone
SMILESCOc1ccc(-c2nc(N)n(C(=O)Cc3ccccc3)n2)cc1
InChIInChI=1S/C17H16N4O2/c1-23-14-9-7-13(8-10-14)16-19-17(18)21(20-16)15(22)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H2,18,19,20)
InChIKeyMDIYVBOFPAESAX-UHFFFAOYSA-N
XLogP2.42
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenylethanone?
The IUPAC name of 1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenylethanone (CID 753277) is 1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenylethanone is COc1ccc(-c2nc(N)n(C(=O)Cc3ccccc3)n2)cc1.
What is the InChIKey of 1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenylethanone?
The InChIKey is MDIYVBOFPAESAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-23-14-9-7-13(8-10-14)16-19-17(18)21(20-16)15(22)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H2,18,19,20).
What are the key properties of 1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenylethanone?
1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenylethanone has a molecular weight of 308.34 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenylethanone is sourced from PubChem (CID 753277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).