[4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone

C24H21N3O5 — CID 52948073

IUPAC[4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2ccc(-c3ccc(O)cc3)cc2-n2cncn2)cc(OC)c1OC
InChIInChI=1S/C24H21N3O5/c1-30-21-11-17(12-22(31-2)24(21)32-3)23(29)19-9-6-16(15-4-7-18(28)8-5-15)10-20(19)27-14-25-13-26-27/h4-14,28H,1-3H3
InChIKeyNEDXMHKFQGZYBU-UHFFFAOYSA-N
MW431.45 g/mol
LogP3.90
Rot. Bonds7

About [4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone

[4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 52948073) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is [4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID52948073
Molecular FormulaC24H21N3O5
Molecular Weight431.45 g/mol
Exact Mass431.15
IUPAC Name[4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2ccc(-c3ccc(O)cc3)cc2-n2cncn2)cc(OC)c1OC
InChIInChI=1S/C24H21N3O5/c1-30-21-11-17(12-22(31-2)24(21)32-3)23(29)19-9-6-16(15-4-7-18(28)8-5-15)10-20(19)27-14-25-13-26-27/h4-14,28H,1-3H3
InChIKeyNEDXMHKFQGZYBU-UHFFFAOYSA-N
XLogP3.90
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone (CID 52948073) is [4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2ccc(-c3ccc(O)cc3)cc2-n2cncn2)cc(OC)c1OC.
What is the InChIKey of [4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is NEDXMHKFQGZYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5/c1-30-21-11-17(12-22(31-2)24(21)32-3)23(29)19-9-6-16(15-4-7-18(28)8-5-15)10-20(19)27-14-25-13-26-27/h4-14,28H,1-3H3.
What are the key properties of [4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
[4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 431.45 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 52948073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).