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

C19H20FN5O — CID 51325866

IUPAC3-[(4-fluorophenyl)methyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
SMILESCC(c1ccc(-n2cncn2)cc1)N(C)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C19H20FN5O/c1-14(16-5-9-18(10-6-16)25-13-21-12-23-25)24(2)19(26)22-11-15-3-7-17(20)8-4-15/h3-10,12-14H,11H2,1-2H3,(H,22,26)
InChIKeyIROUWBIKJATNPE-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.31
Rot. Bonds5

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

3-[(4-fluorophenyl)methyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea (PubChem CID 51325866) has the molecular formula C19H20FN5O and a molecular weight of 353.40 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
PubChem CID51325866
Molecular FormulaC19H20FN5O
Molecular Weight353.40 g/mol
Exact Mass353.17
IUPAC Name3-[(4-fluorophenyl)methyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
SMILESCC(c1ccc(-n2cncn2)cc1)N(C)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C19H20FN5O/c1-14(16-5-9-18(10-6-16)25-13-21-12-23-25)24(2)19(26)22-11-15-3-7-17(20)8-4-15/h3-10,12-14H,11H2,1-2H3,(H,22,26)
InChIKeyIROUWBIKJATNPE-UHFFFAOYSA-N
XLogP3.31
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-1-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 92817985
3-[(6-methoxynaphthalen-2-yl)methyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 24616051
3-(4-fluorophenyl)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 9471332
4-[(carbamoylamino)methyl]-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 31744960
3-[[dimethyl(phenyl)silyl]methyl]-1-methyl-1-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 124852726
3,5-difluoro-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9471095
2,4-difluoro-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 8820407
2-[(4-fluorophenyl)sulfonylamino]-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 9471243
1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 27164948
3-[(2S)-1-methoxypropan-2-yl]-1-methyl-1-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 94173481
3-[1-(2-fluorophenyl)ethyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 47021673
1-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 56509528

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea (CID 51325866) is 3-[(4-fluorophenyl)methyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea is CC(c1ccc(-n2cncn2)cc1)N(C)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
The InChIKey is IROUWBIKJATNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O/c1-14(16-5-9-18(10-6-16)25-13-21-12-23-25)24(2)19(26)22-11-15-3-7-17(20)8-4-15/h3-10,12-14H,11H2,1-2H3,(H,22,26).
What are the key properties of 3-[(4-fluorophenyl)methyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
3-[(4-fluorophenyl)methyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea has a molecular weight of 353.40 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea is sourced from PubChem (CID 51325866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).