methyl 4-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-2-fluorobenzoate

C22H25FN4O2 — CID 154686592

IUPACmethyl 4-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-2-fluorobenzoate
SMILESCCC(CC)C(c1ccc(Nc2ccc(C(=O)OC)c(F)c2)cc1)n1cncn1
InChIInChI=1S/C22H25FN4O2/c1-4-15(5-2)21(27-14-24-13-25-27)16-6-8-17(9-7-16)26-18-10-11-19(20(23)12-18)22(28)29-3/h6-15,21,26H,4-5H2,1-3H3
InChIKeyUTDRXZWVHTWELT-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.97
Rot. Bonds8

About methyl 4-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-2-fluorobenzoate

methyl 4-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-2-fluorobenzoate (PubChem CID 154686592) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is methyl 4-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-2-fluorobenzoate
PubChem CID154686592
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Namemethyl 4-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-2-fluorobenzoate
SMILESCCC(CC)C(c1ccc(Nc2ccc(C(=O)OC)c(F)c2)cc1)n1cncn1
InChIInChI=1S/C22H25FN4O2/c1-4-15(5-2)21(27-14-24-13-25-27)16-6-8-17(9-7-16)26-18-10-11-19(20(23)12-18)22(28)29-3/h6-15,21,26H,4-5H2,1-3H3
InChIKeyUTDRXZWVHTWELT-UHFFFAOYSA-N
XLogP4.97
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-2-fluorobenzoate?
The IUPAC name of methyl 4-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-2-fluorobenzoate (CID 154686592) is methyl 4-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-2-fluorobenzoate is CCC(CC)C(c1ccc(Nc2ccc(C(=O)OC)c(F)c2)cc1)n1cncn1.
What is the InChIKey of methyl 4-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-2-fluorobenzoate?
The InChIKey is UTDRXZWVHTWELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-4-15(5-2)21(27-14-24-13-25-27)16-6-8-17(9-7-16)26-18-10-11-19(20(23)12-18)22(28)29-3/h6-15,21,26H,4-5H2,1-3H3.
What are the key properties of methyl 4-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-2-fluorobenzoate?
methyl 4-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-2-fluorobenzoate has a molecular weight of 396.47 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-2-fluorobenzoate is sourced from PubChem (CID 154686592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).