1-[5-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenoxypropan-1-one

C25H23ClN4O3 — CID 3458743

IUPAC1-[5-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenoxypropan-1-one
SMILESCOc1ccc(-c2nc(NCc3ccc(Cl)cc3)n(C(=O)C(C)Oc3ccccc3)n2)cc1
InChIInChI=1S/C25H23ClN4O3/c1-17(33-22-6-4-3-5-7-22)24(31)30-25(27-16-18-8-12-20(26)13-9-18)28-23(29-30)19-10-14-21(32-2)15-11-19/h3-15,17H,16H2,1-2H3,(H,27,28,29)
InChIKeyFZABTRKWSVOMDU-UHFFFAOYSA-N
MW462.94 g/mol
LogP5.33
Rot. Bonds8

About 1-[5-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenoxypropan-1-one

1-[5-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenoxypropan-1-one (PubChem CID 3458743) has the molecular formula C25H23ClN4O3 and a molecular weight of 462.94 g/mol. Its IUPAC name is 1-[5-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenoxypropan-1-one.

Molecular Properties

Compound Name1-[5-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenoxypropan-1-one
PubChem CID3458743
Molecular FormulaC25H23ClN4O3
Molecular Weight462.94 g/mol
Exact Mass462.15
IUPAC Name1-[5-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenoxypropan-1-one
SMILESCOc1ccc(-c2nc(NCc3ccc(Cl)cc3)n(C(=O)C(C)Oc3ccccc3)n2)cc1
InChIInChI=1S/C25H23ClN4O3/c1-17(33-22-6-4-3-5-7-22)24(31)30-25(27-16-18-8-12-20(26)13-9-18)28-23(29-30)19-10-14-21(32-2)15-11-19/h3-15,17H,16H2,1-2H3,(H,27,28,29)
InChIKeyFZABTRKWSVOMDU-UHFFFAOYSA-N
XLogP5.33
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.94
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[5-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenoxypropan-1-one with MolForge

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Related Compounds

[3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
CID 22332266
[5-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone
CID 3897893
(2-chlorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone
CID 22332241
[5-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone
CID 5125641
1-[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methoxyethanone
CID 5137673
[5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone
CID 5227786
1-[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenoxyethanone
CID 3963784
(2-methoxyphenyl)-[3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
CID 4029846
3-(4-chlorophenyl)-1-[5-[(4-methoxyphenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one
CID 4299952
[5-(benzylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-chlorophenyl)methanone
CID 3637759
3-(2-chlorophenyl)-1-[3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]prop-2-en-1-one
CID 5025726
3-(4-chlorophenyl)-1-[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one
CID 3287587

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenoxypropan-1-one?
The IUPAC name of 1-[5-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenoxypropan-1-one (CID 3458743) is 1-[5-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenoxypropan-1-one.
What is the SMILES notation for 1-[5-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenoxypropan-1-one?
The canonical SMILES for 1-[5-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenoxypropan-1-one is COc1ccc(-c2nc(NCc3ccc(Cl)cc3)n(C(=O)C(C)Oc3ccccc3)n2)cc1.
What is the InChIKey of 1-[5-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenoxypropan-1-one?
The InChIKey is FZABTRKWSVOMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O3/c1-17(33-22-6-4-3-5-7-22)24(31)30-25(27-16-18-8-12-20(26)13-9-18)28-23(29-30)19-10-14-21(32-2)15-11-19/h3-15,17H,16H2,1-2H3,(H,27,28,29).
What are the key properties of 1-[5-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenoxypropan-1-one?
1-[5-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenoxypropan-1-one has a molecular weight of 462.94 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenoxypropan-1-one is sourced from PubChem (CID 3458743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).