1-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea

C16H19FN6O — CID 53498144

IUPAC1-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCCN(Cc1ccc(C#N)cc1F)C(=O)NC(C)c1nncn1C
InChIInChI=1S/C16H19FN6O/c1-4-23(9-13-6-5-12(8-18)7-14(13)17)16(24)20-11(2)15-21-19-10-22(15)3/h5-7,10-11H,4,9H2,1-3H3,(H,20,24)
InChIKeyGLYMTAMLPPVYCC-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.12
Rot. Bonds5

About 1-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea

1-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 53498144) has the molecular formula C16H19FN6O and a molecular weight of 330.37 g/mol. Its IUPAC name is 1-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID53498144
Molecular FormulaC16H19FN6O
Molecular Weight330.37 g/mol
Exact Mass330.16
IUPAC Name1-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCCN(Cc1ccc(C#N)cc1F)C(=O)NC(C)c1nncn1C
InChIInChI=1S/C16H19FN6O/c1-4-23(9-13-6-5-12(8-18)7-14(13)17)16(24)20-11(2)15-21-19-10-22(15)3/h5-7,10-11H,4,9H2,1-3H3,(H,20,24)
InChIKeyGLYMTAMLPPVYCC-UHFFFAOYSA-N
XLogP2.12
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea with MolForge

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Related Compounds

N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-2-methoxypropanamide
CID 112685872
(2R)-2-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-3-methylbutanamide
CID 79012793
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 94119950
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 95133756
(2S)-2-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-3-methylpentanamide
CID 61174450
5-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethylhexanamide
CID 82850013
2-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-2-methylpropanamide
CID 61265040
(2R)-2-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethylpentanamide
CID 107568965
2-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-3-methoxypropanamide
CID 81083579
3-(aminomethyl)-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethylpentanamide
CID 81083740
1-[2-(dimethylamino)ethyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(2-phenylethyl)urea
CID 94119987
N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-2-(2-methoxyethylamino)acetamide
CID 79272052

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (CID 53498144) is 1-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is CCN(Cc1ccc(C#N)cc1F)C(=O)NC(C)c1nncn1C.
What is the InChIKey of 1-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is GLYMTAMLPPVYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN6O/c1-4-23(9-13-6-5-12(8-18)7-14(13)17)16(24)20-11(2)15-21-19-10-22(15)3/h5-7,10-11H,4,9H2,1-3H3,(H,20,24).
What are the key properties of 1-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
1-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 330.37 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 53498144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).