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

C14H18FN5O2 — CID 121078031

IUPAC1-ethyl-3-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]urea
SMILESCCNC(=O)NCCn1nc(-c2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C14H18FN5O2/c1-3-16-13(21)17-8-9-20-14(22)19(2)12(18-20)10-4-6-11(15)7-5-10/h4-7H,3,8-9H2,1-2H3,(H2,16,17,21)
InChIKeyKHOUSRWIEMBVHL-UHFFFAOYSA-N
MW307.33 g/mol
LogP0.71
Rot. Bonds5

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

1-ethyl-3-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]urea (PubChem CID 121078031) has the molecular formula C14H18FN5O2 and a molecular weight of 307.33 g/mol. Its IUPAC name is 1-ethyl-3-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]urea
PubChem CID121078031
Molecular FormulaC14H18FN5O2
Molecular Weight307.33 g/mol
Exact Mass307.14
IUPAC Name1-ethyl-3-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]urea
SMILESCCNC(=O)NCCn1nc(-c2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C14H18FN5O2/c1-3-16-13(21)17-8-9-20-14(22)19(2)12(18-20)10-4-6-11(15)7-5-10/h4-7H,3,8-9H2,1-2H3,(H2,16,17,21)
InChIKeyKHOUSRWIEMBVHL-UHFFFAOYSA-N
XLogP0.71
TPSA80.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]urea
CID 121078039
2-fluoro-N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]benzamide
CID 121078450
N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]cyclopentanecarboxamide
CID 121078469
2-(4-fluorophenyl)-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]acetamide
CID 121078641
2-(4-chlorophenoxy)-N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]acetamide
CID 121078498
4-(dimethylsulfamoyl)-N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]benzamide
CID 121078476
1-ethyl-3-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]urea
CID 90541605
N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-1-benzofuran-2-carboxamide
CID 121078504
N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide
CID 121078514
1-[2-[4-cyclopropyl-3-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-(4-fluorophenyl)urea
CID 121078071
N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]pentanamide
CID 121078640
N-[2-[4-cyclopropyl-3-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2-methylpropanamide
CID 121078540

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]urea?
The IUPAC name of 1-ethyl-3-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]urea (CID 121078031) is 1-ethyl-3-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]urea.
What is the SMILES notation for 1-ethyl-3-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]urea?
The canonical SMILES for 1-ethyl-3-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]urea is CCNC(=O)NCCn1nc(-c2ccc(F)cc2)n(C)c1=O.
What is the InChIKey of 1-ethyl-3-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]urea?
The InChIKey is KHOUSRWIEMBVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN5O2/c1-3-16-13(21)17-8-9-20-14(22)19(2)12(18-20)10-4-6-11(15)7-5-10/h4-7H,3,8-9H2,1-2H3,(H2,16,17,21).
What are the key properties of 1-ethyl-3-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]urea?
1-ethyl-3-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]urea has a molecular weight of 307.33 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]urea is sourced from PubChem (CID 121078031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).