methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-(trifluoromethyl)benzoate

C20H20F3N5O3 — CID 138458567

IUPACmethyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)ccc1OCCCCn1cnnc1-c1cccc(N)n1
InChIInChI=1S/C20H20F3N5O3/c1-30-19(29)14-11-13(20(21,22)23)7-8-16(14)31-10-3-2-9-28-12-25-27-18(28)15-5-4-6-17(24)26-15/h4-8,11-12H,2-3,9-10H2,1H3,(H2,24,26)
InChIKeyRJEQMGAGSFWCCA-UHFFFAOYSA-N
MW435.41 g/mol
LogP3.59
Rot. Bonds8

About methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-(trifluoromethyl)benzoate

methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-(trifluoromethyl)benzoate (PubChem CID 138458567) has the molecular formula C20H20F3N5O3 and a molecular weight of 435.41 g/mol. Its IUPAC name is methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-(trifluoromethyl)benzoate
PubChem CID138458567
Molecular FormulaC20H20F3N5O3
Molecular Weight435.41 g/mol
Exact Mass435.15
IUPAC Namemethyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)ccc1OCCCCn1cnnc1-c1cccc(N)n1
InChIInChI=1S/C20H20F3N5O3/c1-30-19(29)14-11-13(20(21,22)23)7-8-16(14)31-10-3-2-9-28-12-25-27-18(28)15-5-4-6-17(24)26-15/h4-8,11-12H,2-3,9-10H2,1H3,(H2,24,26)
InChIKeyRJEQMGAGSFWCCA-UHFFFAOYSA-N
XLogP3.59
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-(trifluoromethyl)benzoate with MolForge

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Related Compounds

methyl 2-[2-[(1S)-2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]cyclopropyl]ethoxy]-5-iodobenzoate
CID 155609182
5-bromo-2-[4-[3-[6-[(Z)-dimethylaminomethylideneamino]-2-pyridinyl]-1,2,4-triazol-4-yl]butoxy]benzoic acid
CID 153284369
methyl 2-(4-methoxy-4-oxobutoxy)-4-(trifluoromethyl)benzoate
CID 59845787
N-[(1S)-1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2-methyl-5-(trifluoromethyl)benzamide
CID 125165323
methyl 5-amino-2-heptoxybenzoate
CID 61306699
methyl 2-methyl-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 69039624
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 17417002
methyl 5-amino-2-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 134635398
methyl 5-amino-2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 134635397
5-(trifluoromethyl)-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide
CID 82956237
2-[2-(2-methoxyethoxy)ethoxy]-5-(trifluoromethyl)benzoic acid
CID 104560463
2-(3,3-dimethyl-2-oxobutoxy)-5-(trifluoromethyl)benzamide
CID 67303889

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-(trifluoromethyl)benzoate (CID 138458567) is methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-(trifluoromethyl)benzoate is COC(=O)c1cc(C(F)(F)F)ccc1OCCCCn1cnnc1-c1cccc(N)n1.
What is the InChIKey of methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-(trifluoromethyl)benzoate?
The InChIKey is RJEQMGAGSFWCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O3/c1-30-19(29)14-11-13(20(21,22)23)7-8-16(14)31-10-3-2-9-28-12-25-27-18(28)15-5-4-6-17(24)26-15/h4-8,11-12H,2-3,9-10H2,1H3,(H2,24,26).
What are the key properties of methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-(trifluoromethyl)benzoate?
methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-(trifluoromethyl)benzoate has a molecular weight of 435.41 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 138458567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).