N-[[4-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]phenyl]methyl]-2-methylpropanamide

C20H21FN4O — CID 72908008

IUPACN-[[4-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(-c2ncnn2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C20H21FN4O/c1-14(2)20(26)22-11-15-3-7-17(8-4-15)19-23-13-24-25(19)12-16-5-9-18(21)10-6-16/h3-10,13-14H,11-12H2,1-2H3,(H,22,26)
InChIKeyIQZDYJXKFHEVCL-UHFFFAOYSA-N
MW352.41 g/mol
LogP3.40
Rot. Bonds6

About N-[[4-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]phenyl]methyl]-2-methylpropanamide

N-[[4-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]phenyl]methyl]-2-methylpropanamide (PubChem CID 72908008) has the molecular formula C20H21FN4O and a molecular weight of 352.41 g/mol. Its IUPAC name is N-[[4-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]phenyl]methyl]-2-methylpropanamide
PubChem CID72908008
Molecular FormulaC20H21FN4O
Molecular Weight352.41 g/mol
Exact Mass352.17
IUPAC NameN-[[4-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(-c2ncnn2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C20H21FN4O/c1-14(2)20(26)22-11-15-3-7-17(8-4-15)19-23-13-24-25(19)12-16-5-9-18(21)10-6-16/h3-10,13-14H,11-12H2,1-2H3,(H,22,26)
InChIKeyIQZDYJXKFHEVCL-UHFFFAOYSA-N
XLogP3.40
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]phenyl]methyl]-2-methylpropanamide (CID 72908008) is N-[[4-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]phenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(-c2ncnn2Cc2ccc(F)cc2)cc1.
What is the InChIKey of N-[[4-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]phenyl]methyl]-2-methylpropanamide?
The InChIKey is IQZDYJXKFHEVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O/c1-14(2)20(26)22-11-15-3-7-17(8-4-15)19-23-13-24-25(19)12-16-5-9-18(21)10-6-16/h3-10,13-14H,11-12H2,1-2H3,(H,22,26).
What are the key properties of N-[[4-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]phenyl]methyl]-2-methylpropanamide?
N-[[4-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]phenyl]methyl]-2-methylpropanamide has a molecular weight of 352.41 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 72908008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).