1-(2-fluorophenyl)-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea

C20H22FN5O — CID 122455302

IUPAC1-(2-fluorophenyl)-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea
SMILESCC(C)CCc1cn(-c2ccc(NC(=O)Nc3ccccc3F)cc2)nn1
InChIInChI=1S/C20H22FN5O/c1-14(2)7-8-16-13-26(25-24-16)17-11-9-15(10-12-17)22-20(27)23-19-6-4-3-5-18(19)21/h3-6,9-14H,7-8H2,1-2H3,(H2,22,23,27)
InChIKeyWZFOQCLRNWZEPP-UHFFFAOYSA-N
MW367.43 g/mol
LogP4.64
Rot. Bonds6

About 1-(2-fluorophenyl)-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea

1-(2-fluorophenyl)-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea (PubChem CID 122455302) has the molecular formula C20H22FN5O and a molecular weight of 367.43 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea
PubChem CID122455302
Molecular FormulaC20H22FN5O
Molecular Weight367.43 g/mol
Exact Mass367.18
IUPAC Name1-(2-fluorophenyl)-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea
SMILESCC(C)CCc1cn(-c2ccc(NC(=O)Nc3ccccc3F)cc2)nn1
InChIInChI=1S/C20H22FN5O/c1-14(2)7-8-16-13-26(25-24-16)17-11-9-15(10-12-17)22-20(27)23-19-6-4-3-5-18(19)21/h3-6,9-14H,7-8H2,1-2H3,(H2,22,23,27)
InChIKeyWZFOQCLRNWZEPP-UHFFFAOYSA-N
XLogP4.64
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea?
The IUPAC name of 1-(2-fluorophenyl)-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea (CID 122455302) is 1-(2-fluorophenyl)-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea is CC(C)CCc1cn(-c2ccc(NC(=O)Nc3ccccc3F)cc2)nn1.
What is the InChIKey of 1-(2-fluorophenyl)-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea?
The InChIKey is WZFOQCLRNWZEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O/c1-14(2)7-8-16-13-26(25-24-16)17-11-9-15(10-12-17)22-20(27)23-19-6-4-3-5-18(19)21/h3-6,9-14H,7-8H2,1-2H3,(H2,22,23,27).
What are the key properties of 1-(2-fluorophenyl)-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea?
1-(2-fluorophenyl)-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea has a molecular weight of 367.43 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea is sourced from PubChem (CID 122455302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).