1-[1-(4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]-2-methylpropan-1-one

C26H25N3O3 — CID 91077342

IUPAC1-[1-(4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]-2-methylpropan-1-one
SMILESCOc1ccc(-n2nc(C(=O)C(C)C)nc2-c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C26H25N3O3/c1-18(2)24(30)25-27-26(29(28-25)21-11-15-22(31-3)16-12-21)20-9-13-23(14-10-20)32-17-19-7-5-4-6-8-19/h4-16,18H,17H2,1-3H3
InChIKeyNMKIKCSXMVXMRL-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.36
Rot. Bonds8

About 1-[1-(4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]-2-methylpropan-1-one

1-[1-(4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]-2-methylpropan-1-one (PubChem CID 91077342) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 1-[1-(4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[1-(4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]-2-methylpropan-1-one
PubChem CID91077342
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name1-[1-(4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]-2-methylpropan-1-one
SMILESCOc1ccc(-n2nc(C(=O)C(C)C)nc2-c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C26H25N3O3/c1-18(2)24(30)25-27-26(29(28-25)21-11-15-22(31-3)16-12-21)20-9-13-23(14-10-20)32-17-19-7-5-4-6-8-19/h4-16,18H,17H2,1-3H3
InChIKeyNMKIKCSXMVXMRL-UHFFFAOYSA-N
XLogP5.36
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methoxyphenyl)-3-(2-methylpropoxy)-5-(4-phenylmethoxyphenyl)-1,2,4-triazole
CID 91538162
N-(4-chlorophenyl)-1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole-3-carboxamide
CID 50745529
[5-(4-methoxyphenyl)-1-phenyl-1,2,4-triazol-3-yl]-piperidin-1-ylmethanone
CID 50745397
azepan-1-yl-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone
CID 17052391
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541
N-(4-bromophenyl)-1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole-3-carboxamide
CID 50745504
[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 6473283
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole-3-carboxamide
CID 17052400
[5-[4-(2-aminoethoxy)phenyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-piperidin-1-ylmethanone
CID 91556055
2,6-bis(4-methoxyphenyl)-4-(4-phenylmethoxyphenyl)pyridine
CID 132564654
[5-[4-(2-hydroxyethoxy)phenyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-piperidin-1-ylmethanone
CID 91238533
2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-phenylmethoxyphenyl)acetamide
CID 51048661

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[1-(4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]-2-methylpropan-1-one (CID 91077342) is 1-[1-(4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[1-(4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[1-(4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]-2-methylpropan-1-one is COc1ccc(-n2nc(C(=O)C(C)C)nc2-c2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of 1-[1-(4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]-2-methylpropan-1-one?
The InChIKey is NMKIKCSXMVXMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-18(2)24(30)25-27-26(29(28-25)21-11-15-22(31-3)16-12-21)20-9-13-23(14-10-20)32-17-19-7-5-4-6-8-19/h4-16,18H,17H2,1-3H3.
What are the key properties of 1-[1-(4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]-2-methylpropan-1-one?
1-[1-(4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]-2-methylpropan-1-one has a molecular weight of 427.50 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]-2-methylpropan-1-one is sourced from PubChem (CID 91077342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).