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

C16H14N4O2 — CID 753280

IUPAC[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-phenylmethanone
SMILESCOc1ccc(-c2nc(N)n(C(=O)c3ccccc3)n2)cc1
InChIInChI=1S/C16H14N4O2/c1-22-13-9-7-11(8-10-13)14-18-16(17)20(19-14)15(21)12-5-3-2-4-6-12/h2-10H,1H3,(H2,17,18,19)
InChIKeyZORHHXHFYWHARS-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.22
Rot. Bonds3

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

[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-phenylmethanone (PubChem CID 753280) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is [5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-phenylmethanone
PubChem CID753280
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-phenylmethanone
SMILESCOc1ccc(-c2nc(N)n(C(=O)c3ccccc3)n2)cc1
InChIInChI=1S/C16H14N4O2/c1-22-13-9-7-11(8-10-13)14-18-16(17)20(19-14)15(21)12-5-3-2-4-6-12/h2-10H,1H3,(H2,17,18,19)
InChIKeyZORHHXHFYWHARS-UHFFFAOYSA-N
XLogP2.22
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-phenylmethanone?
The IUPAC name of [5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-phenylmethanone (CID 753280) is [5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-phenylmethanone.
What is the SMILES notation for [5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-phenylmethanone?
The canonical SMILES for [5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-phenylmethanone is COc1ccc(-c2nc(N)n(C(=O)c3ccccc3)n2)cc1.
What is the InChIKey of [5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-phenylmethanone?
The InChIKey is ZORHHXHFYWHARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c1-22-13-9-7-11(8-10-13)14-18-16(17)20(19-14)15(21)12-5-3-2-4-6-12/h2-10H,1H3,(H2,17,18,19).
What are the key properties of [5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-phenylmethanone?
[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-phenylmethanone has a molecular weight of 294.31 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-phenylmethanone is sourced from PubChem (CID 753280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).