1-(2-fluoro-5-methylphenyl)-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea

C13H16FN5O — CID 72926635

IUPAC1-(2-fluoro-5-methylphenyl)-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCc1ccc(F)c(NC(=O)NCCc2ncnn2C)c1
InChIInChI=1S/C13H16FN5O/c1-9-3-4-10(14)11(7-9)18-13(20)15-6-5-12-16-8-17-19(12)2/h3-4,7-8H,5-6H2,1-2H3,(H2,15,18,20)
InChIKeyMLZKQUYWARUPKT-UHFFFAOYSA-N
MW277.30 g/mol
LogP1.63
Rot. Bonds4

About 1-(2-fluoro-5-methylphenyl)-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea

1-(2-fluoro-5-methylphenyl)-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 72926635) has the molecular formula C13H16FN5O and a molecular weight of 277.30 g/mol. Its IUPAC name is 1-(2-fluoro-5-methylphenyl)-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-(2-fluoro-5-methylphenyl)-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID72926635
Molecular FormulaC13H16FN5O
Molecular Weight277.30 g/mol
Exact Mass277.13
IUPAC Name1-(2-fluoro-5-methylphenyl)-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCc1ccc(F)c(NC(=O)NCCc2ncnn2C)c1
InChIInChI=1S/C13H16FN5O/c1-9-3-4-10(14)11(7-9)18-13(20)15-6-5-12-16-8-17-19(12)2/h3-4,7-8H,5-6H2,1-2H3,(H2,15,18,20)
InChIKeyMLZKQUYWARUPKT-UHFFFAOYSA-N
XLogP1.63
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 97328923
1-[3-(3-methylthiophen-2-yl)phenyl]-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 71856096
1-(2-fluoro-5-methylphenyl)-3-[3-(2-hydroxyethoxy)propyl]urea
CID 110020612
4-fluoro-3-methyl-N-[4-[2-(2-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclohexyl]benzamide
CID 169412050
4,4-dimethyl-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]pentanamide
CID 119063006
1-(2-fluoro-5-methylphenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111572929
N'-(2-fluoro-5-methylphenyl)-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]butanediamide
CID 46996572
1-(2-ethoxyphenyl)-3-(2-fluoro-5-methylphenyl)urea
CID 6468024
1-(2,5-difluorophenyl)-3-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]urea
CID 121119455
1-[(4-fluoro-3-methylphenyl)methyl]-3-(2-methyl-1,2,4-triazol-3-yl)urea
CID 167989757
N'-(2-fluoro-5-methylphenyl)-N-[2-(3-methylphenyl)ethyl]oxamide
CID 60617178
2-ethyl-N-(2-fluoro-5-methylphenyl)butanamide
CID 52892789

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5-methylphenyl)-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-(2-fluoro-5-methylphenyl)-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea (CID 72926635) is 1-(2-fluoro-5-methylphenyl)-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-(2-fluoro-5-methylphenyl)-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-(2-fluoro-5-methylphenyl)-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea is Cc1ccc(F)c(NC(=O)NCCc2ncnn2C)c1.
What is the InChIKey of 1-(2-fluoro-5-methylphenyl)-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is MLZKQUYWARUPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN5O/c1-9-3-4-10(14)11(7-9)18-13(20)15-6-5-12-16-8-17-19(12)2/h3-4,7-8H,5-6H2,1-2H3,(H2,15,18,20).
What are the key properties of 1-(2-fluoro-5-methylphenyl)-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea?
1-(2-fluoro-5-methylphenyl)-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 277.30 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5-methylphenyl)-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 72926635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).