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

C12H14FN5O — CID 167989757

IUPAC1-[(4-fluoro-3-methylphenyl)methyl]-3-(2-methyl-1,2,4-triazol-3-yl)urea
SMILESCc1cc(CNC(=O)Nc2ncnn2C)ccc1F
InChIInChI=1S/C12H14FN5O/c1-8-5-9(3-4-10(8)13)6-14-12(19)17-11-15-7-16-18(11)2/h3-5,7H,6H2,1-2H3,(H2,14,15,16,17,19)
InChIKeyAAHDAAWIBLHCMS-UHFFFAOYSA-N
MW263.28 g/mol
LogP1.58
Rot. Bonds3

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

1-[(4-fluoro-3-methylphenyl)methyl]-3-(2-methyl-1,2,4-triazol-3-yl)urea (PubChem CID 167989757) has the molecular formula C12H14FN5O and a molecular weight of 263.28 g/mol. Its IUPAC name is 1-[(4-fluoro-3-methylphenyl)methyl]-3-(2-methyl-1,2,4-triazol-3-yl)urea.

Molecular Properties

Compound Name1-[(4-fluoro-3-methylphenyl)methyl]-3-(2-methyl-1,2,4-triazol-3-yl)urea
PubChem CID167989757
Molecular FormulaC12H14FN5O
Molecular Weight263.28 g/mol
Exact Mass263.12
IUPAC Name1-[(4-fluoro-3-methylphenyl)methyl]-3-(2-methyl-1,2,4-triazol-3-yl)urea
SMILESCc1cc(CNC(=O)Nc2ncnn2C)ccc1F
InChIInChI=1S/C12H14FN5O/c1-8-5-9(3-4-10(8)13)6-14-12(19)17-11-15-7-16-18(11)2/h3-5,7H,6H2,1-2H3,(H2,14,15,16,17,19)
InChIKeyAAHDAAWIBLHCMS-UHFFFAOYSA-N
XLogP1.58
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-methyl-N-(2-methyl-1,2,4-triazol-3-yl)benzamide
CID 80710118
1-amino-3-[(4-fluoro-3-methylphenyl)methyl]urea
CID 115192598
N-[(4-fluoro-3-methylphenyl)methyl]-1,5-dimethylpyrazole-3-carboxamide
CID 78904454
N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoylamino]phenyl]-2-methylpropanamide
CID 86987897
3-bromo-4-fluoro-N-(2-methyl-1,2,4-triazol-3-yl)benzamide
CID 103769476
N-ethyl-2-[(4-fluoro-3-methylphenyl)methylcarbamoylamino]acetamide
CID 86993800
5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462500
1-[2-(3-hydroxyphenyl)ethyl]-3-(2-methyl-1,2,4-triazol-3-yl)urea
CID 75435257
1-(3-methylbut-2-enyl)-3-(2-methyl-1,2,4-triazol-3-yl)urea
CID 99836088
1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea
CID 86902338
7-N-benzyl-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59463006
N-[(4-fluoro-3-methylphenyl)methyl]-5-methylpyrazine-2-carboxamide
CID 24660078

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluoro-3-methylphenyl)methyl]-3-(2-methyl-1,2,4-triazol-3-yl)urea?
The IUPAC name of 1-[(4-fluoro-3-methylphenyl)methyl]-3-(2-methyl-1,2,4-triazol-3-yl)urea (CID 167989757) is 1-[(4-fluoro-3-methylphenyl)methyl]-3-(2-methyl-1,2,4-triazol-3-yl)urea.
What is the SMILES notation for 1-[(4-fluoro-3-methylphenyl)methyl]-3-(2-methyl-1,2,4-triazol-3-yl)urea?
The canonical SMILES for 1-[(4-fluoro-3-methylphenyl)methyl]-3-(2-methyl-1,2,4-triazol-3-yl)urea is Cc1cc(CNC(=O)Nc2ncnn2C)ccc1F.
What is the InChIKey of 1-[(4-fluoro-3-methylphenyl)methyl]-3-(2-methyl-1,2,4-triazol-3-yl)urea?
The InChIKey is AAHDAAWIBLHCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5O/c1-8-5-9(3-4-10(8)13)6-14-12(19)17-11-15-7-16-18(11)2/h3-5,7H,6H2,1-2H3,(H2,14,15,16,17,19).
What are the key properties of 1-[(4-fluoro-3-methylphenyl)methyl]-3-(2-methyl-1,2,4-triazol-3-yl)urea?
1-[(4-fluoro-3-methylphenyl)methyl]-3-(2-methyl-1,2,4-triazol-3-yl)urea has a molecular weight of 263.28 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluoro-3-methylphenyl)methyl]-3-(2-methyl-1,2,4-triazol-3-yl)urea is sourced from PubChem (CID 167989757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).