1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea

C17H22FN5O — CID 97224479

IUPAC1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
SMILESC[C@H](Cn1cncn1)NC(=O)N(Cc1ccccc1F)C1CCC1
InChIInChI=1S/C17H22FN5O/c1-13(9-22-12-19-11-20-22)21-17(24)23(15-6-4-7-15)10-14-5-2-3-8-16(14)18/h2-3,5,8,11-13,15H,4,6-7,9-10H2,1H3,(H,21,24)/t13-/m1/s1
InChIKeyXCCZIQBYNJHOBB-CYBMUJFWSA-N
MW331.39 g/mol
LogP2.57
Rot. Bonds6

About 1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea

1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea (PubChem CID 97224479) has the molecular formula C17H22FN5O and a molecular weight of 331.39 g/mol. Its IUPAC name is 1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
PubChem CID97224479
Molecular FormulaC17H22FN5O
Molecular Weight331.39 g/mol
Exact Mass331.18
IUPAC Name1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
SMILESC[C@H](Cn1cncn1)NC(=O)N(Cc1ccccc1F)C1CCC1
InChIInChI=1S/C17H22FN5O/c1-13(9-22-12-19-11-20-22)21-17(24)23(15-6-4-7-15)10-14-5-2-3-8-16(14)18/h2-3,5,8,11-13,15H,4,6-7,9-10H2,1H3,(H,21,24)/t13-/m1/s1
InChIKeyXCCZIQBYNJHOBB-CYBMUJFWSA-N
XLogP2.57
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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1-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
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1-[2-(2,5-difluorophenyl)ethyl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The IUPAC name of 1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea (CID 97224479) is 1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea.
What is the SMILES notation for 1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The canonical SMILES for 1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea is C[C@H](Cn1cncn1)NC(=O)N(Cc1ccccc1F)C1CCC1.
What is the InChIKey of 1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The InChIKey is XCCZIQBYNJHOBB-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22FN5O/c1-13(9-22-12-19-11-20-22)21-17(24)23(15-6-4-7-15)10-14-5-2-3-8-16(14)18/h2-3,5,8,11-13,15H,4,6-7,9-10H2,1H3,(H,21,24)/t13-/m1/s1.
What are the key properties of 1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea has a molecular weight of 331.39 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea is sourced from PubChem (CID 97224479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).