1-[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenoxyethanone

C24H21FN4O3 — CID 3963784

IUPAC1-[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenoxyethanone
SMILESCOc1ccc(-c2nc(NCc3ccc(F)cc3)n(C(=O)COc3ccccc3)n2)cc1
InChIInChI=1S/C24H21FN4O3/c1-31-20-13-9-18(10-14-20)23-27-24(26-15-17-7-11-19(25)12-8-17)29(28-23)22(30)16-32-21-5-3-2-4-6-21/h2-14H,15-16H2,1H3,(H,26,27,28)
InChIKeyMHNWTIXOCQJKFN-UHFFFAOYSA-N
MW432.46 g/mol
LogP4.42
Rot. Bonds8

About 1-[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenoxyethanone

1-[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenoxyethanone (PubChem CID 3963784) has the molecular formula C24H21FN4O3 and a molecular weight of 432.46 g/mol. Its IUPAC name is 1-[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenoxyethanone
PubChem CID3963784
Molecular FormulaC24H21FN4O3
Molecular Weight432.46 g/mol
Exact Mass432.16
IUPAC Name1-[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenoxyethanone
SMILESCOc1ccc(-c2nc(NCc3ccc(F)cc3)n(C(=O)COc3ccccc3)n2)cc1
InChIInChI=1S/C24H21FN4O3/c1-31-20-13-9-18(10-14-20)23-27-24(26-15-17-7-11-19(25)12-8-17)29(28-23)22(30)16-32-21-5-3-2-4-6-21/h2-14H,15-16H2,1H3,(H,26,27,28)
InChIKeyMHNWTIXOCQJKFN-UHFFFAOYSA-N
XLogP4.42
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4-fluorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone
CID 1294985
1-[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methoxyethanone
CID 5137673
[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
CID 2975793
[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-pyridin-2-ylmethanone
CID 4560258
1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one
CID 22332243
2-(4-chlorophenoxy)-1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone
CID 3504038
[5-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone
CID 5125641
(2-methoxyphenyl)-[3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
CID 4029846
2-(4-chlorophenoxy)-1-[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]ethanone
CID 4986110
3-(4-chlorophenyl)-1-[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one
CID 3287587
(2-chlorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone
CID 22332241
[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone
CID 4041763

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenoxyethanone (CID 3963784) is 1-[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenoxyethanone is COc1ccc(-c2nc(NCc3ccc(F)cc3)n(C(=O)COc3ccccc3)n2)cc1.
What is the InChIKey of 1-[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenoxyethanone?
The InChIKey is MHNWTIXOCQJKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O3/c1-31-20-13-9-18(10-14-20)23-27-24(26-15-17-7-11-19(25)12-8-17)29(28-23)22(30)16-32-21-5-3-2-4-6-21/h2-14H,15-16H2,1H3,(H,26,27,28).
What are the key properties of 1-[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenoxyethanone?
1-[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenoxyethanone has a molecular weight of 432.46 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 3963784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).