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

C17H16N4O2 — CID 753282

IUPAC[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone
SMILESCOc1ccc(-c2nc(N)n(C(=O)c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C17H16N4O2/c1-11-3-5-13(6-4-11)16(22)21-17(18)19-15(20-21)12-7-9-14(23-2)10-8-12/h3-10H,1-2H3,(H2,18,19,20)
InChIKeyJZSJTYKKZURFRW-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.53
Rot. Bonds3

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

[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone (PubChem CID 753282) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is [5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone
PubChem CID753282
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone
SMILESCOc1ccc(-c2nc(N)n(C(=O)c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C17H16N4O2/c1-11-3-5-13(6-4-11)16(22)21-17(18)19-15(20-21)12-7-9-14(23-2)10-8-12/h3-10H,1-2H3,(H2,18,19,20)
InChIKeyJZSJTYKKZURFRW-UHFFFAOYSA-N
XLogP2.53
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.53
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]-(4-methylphenyl)methanone?
The IUPAC name of [5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone (CID 753282) is [5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone is COc1ccc(-c2nc(N)n(C(=O)c3ccc(C)cc3)n2)cc1.
What is the InChIKey of [5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone?
The InChIKey is JZSJTYKKZURFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-11-3-5-13(6-4-11)16(22)21-17(18)19-15(20-21)12-7-9-14(23-2)10-8-12/h3-10H,1-2H3,(H2,18,19,20).
What are the key properties of [5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone?
[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone has a molecular weight of 308.34 g/mol, XLogP of 2.53, 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]-(4-methylphenyl)methanone is sourced from PubChem (CID 753282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).