1-(3-fluorophenyl)-3-[4-[4-(3-oxobutyl)triazol-1-yl]phenyl]urea

C19H18FN5O2 — CID 122455343

IUPAC1-(3-fluorophenyl)-3-[4-[4-(3-oxobutyl)triazol-1-yl]phenyl]urea
SMILESCC(=O)CCc1cn(-c2ccc(NC(=O)Nc3cccc(F)c3)cc2)nn1
InChIInChI=1S/C19H18FN5O2/c1-13(26)5-6-17-12-25(24-23-17)18-9-7-15(8-10-18)21-19(27)22-16-4-2-3-14(20)11-16/h2-4,7-12H,5-6H2,1H3,(H2,21,22,27)
InChIKeyCXAFDEOQRFFKTB-UHFFFAOYSA-N
MW367.38 g/mol
LogP3.57
Rot. Bonds6

About 1-(3-fluorophenyl)-3-[4-[4-(3-oxobutyl)triazol-1-yl]phenyl]urea

1-(3-fluorophenyl)-3-[4-[4-(3-oxobutyl)triazol-1-yl]phenyl]urea (PubChem CID 122455343) has the molecular formula C19H18FN5O2 and a molecular weight of 367.38 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[4-[4-(3-oxobutyl)triazol-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[4-[4-(3-oxobutyl)triazol-1-yl]phenyl]urea
PubChem CID122455343
Molecular FormulaC19H18FN5O2
Molecular Weight367.38 g/mol
Exact Mass367.14
IUPAC Name1-(3-fluorophenyl)-3-[4-[4-(3-oxobutyl)triazol-1-yl]phenyl]urea
SMILESCC(=O)CCc1cn(-c2ccc(NC(=O)Nc3cccc(F)c3)cc2)nn1
InChIInChI=1S/C19H18FN5O2/c1-13(26)5-6-17-12-25(24-23-17)18-9-7-15(8-10-18)21-19(27)22-16-4-2-3-14(20)11-16/h2-4,7-12H,5-6H2,1H3,(H2,21,22,27)
InChIKeyCXAFDEOQRFFKTB-UHFFFAOYSA-N
XLogP3.57
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[4-[4-(3-oxobutyl)triazol-1-yl]phenyl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[4-[4-(3-oxobutyl)triazol-1-yl]phenyl]urea (CID 122455343) is 1-(3-fluorophenyl)-3-[4-[4-(3-oxobutyl)triazol-1-yl]phenyl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[4-[4-(3-oxobutyl)triazol-1-yl]phenyl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[4-[4-(3-oxobutyl)triazol-1-yl]phenyl]urea is CC(=O)CCc1cn(-c2ccc(NC(=O)Nc3cccc(F)c3)cc2)nn1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[4-[4-(3-oxobutyl)triazol-1-yl]phenyl]urea?
The InChIKey is CXAFDEOQRFFKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O2/c1-13(26)5-6-17-12-25(24-23-17)18-9-7-15(8-10-18)21-19(27)22-16-4-2-3-14(20)11-16/h2-4,7-12H,5-6H2,1H3,(H2,21,22,27).
What are the key properties of 1-(3-fluorophenyl)-3-[4-[4-(3-oxobutyl)triazol-1-yl]phenyl]urea?
1-(3-fluorophenyl)-3-[4-[4-(3-oxobutyl)triazol-1-yl]phenyl]urea has a molecular weight of 367.38 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[4-[4-(3-oxobutyl)triazol-1-yl]phenyl]urea is sourced from PubChem (CID 122455343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).