1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]urea

C11H16FN7O — CID 138025381

IUPAC1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]urea
SMILESCc1nc(NC(=O)NCc2cnn(CCF)c2)nn1C
InChIInChI=1S/C11H16FN7O/c1-8-15-10(17-18(8)2)16-11(20)13-5-9-6-14-19(7-9)4-3-12/h6-7H,3-5H2,1-2H3,(H2,13,16,17,20)
InChIKeyXBMZLIYARBLJIB-UHFFFAOYSA-N
MW281.30 g/mol
LogP0.61
Rot. Bonds5

About 1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]urea

1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]urea (PubChem CID 138025381) has the molecular formula C11H16FN7O and a molecular weight of 281.30 g/mol. Its IUPAC name is 1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]urea.

Molecular Properties

Compound Name1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]urea
PubChem CID138025381
Molecular FormulaC11H16FN7O
Molecular Weight281.30 g/mol
Exact Mass281.14
IUPAC Name1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]urea
SMILESCc1nc(NC(=O)NCc2cnn(CCF)c2)nn1C
InChIInChI=1S/C11H16FN7O/c1-8-15-10(17-18(8)2)16-11(20)13-5-9-6-14-19(7-9)4-3-12/h6-7H,3-5H2,1-2H3,(H2,13,16,17,20)
InChIKeyXBMZLIYARBLJIB-UHFFFAOYSA-N
XLogP0.61
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]urea?
The IUPAC name of 1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]urea (CID 138025381) is 1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]urea.
What is the SMILES notation for 1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]urea?
The canonical SMILES for 1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]urea is Cc1nc(NC(=O)NCc2cnn(CCF)c2)nn1C.
What is the InChIKey of 1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]urea?
The InChIKey is XBMZLIYARBLJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN7O/c1-8-15-10(17-18(8)2)16-11(20)13-5-9-6-14-19(7-9)4-3-12/h6-7H,3-5H2,1-2H3,(H2,13,16,17,20).
What are the key properties of 1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]urea?
1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]urea has a molecular weight of 281.30 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]urea is sourced from PubChem (CID 138025381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).