1-[4-(3-fluorophenyl)butan-2-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea

C15H20FN5O — CID 71990050

IUPAC1-[4-(3-fluorophenyl)butan-2-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCC(CCc1cccc(F)c1)NC(=O)NCc1ncnn1C
InChIInChI=1S/C15H20FN5O/c1-11(6-7-12-4-3-5-13(16)8-12)20-15(22)17-9-14-18-10-19-21(14)2/h3-5,8,10-11H,6-7,9H2,1-2H3,(H2,17,20,22)
InChIKeyCAUFKHXWVVIHFC-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.77
Rot. Bonds6

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

1-[4-(3-fluorophenyl)butan-2-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 71990050) has the molecular formula C15H20FN5O and a molecular weight of 305.36 g/mol. Its IUPAC name is 1-[4-(3-fluorophenyl)butan-2-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[4-(3-fluorophenyl)butan-2-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
PubChem CID71990050
Molecular FormulaC15H20FN5O
Molecular Weight305.36 g/mol
Exact Mass305.17
IUPAC Name1-[4-(3-fluorophenyl)butan-2-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCC(CCc1cccc(F)c1)NC(=O)NCc1ncnn1C
InChIInChI=1S/C15H20FN5O/c1-11(6-7-12-4-3-5-13(16)8-12)20-15(22)17-9-14-18-10-19-21(14)2/h3-5,8,10-11H,6-7,9H2,1-2H3,(H2,17,20,22)
InChIKeyCAUFKHXWVVIHFC-UHFFFAOYSA-N
XLogP1.77
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-fluorophenyl)butan-2-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 1-[4-(3-fluorophenyl)butan-2-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea (CID 71990050) is 1-[4-(3-fluorophenyl)butan-2-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 1-[4-(3-fluorophenyl)butan-2-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 1-[4-(3-fluorophenyl)butan-2-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea is CC(CCc1cccc(F)c1)NC(=O)NCc1ncnn1C.
What is the InChIKey of 1-[4-(3-fluorophenyl)butan-2-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is CAUFKHXWVVIHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN5O/c1-11(6-7-12-4-3-5-13(16)8-12)20-15(22)17-9-14-18-10-19-21(14)2/h3-5,8,10-11H,6-7,9H2,1-2H3,(H2,17,20,22).
What are the key properties of 1-[4-(3-fluorophenyl)butan-2-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
1-[4-(3-fluorophenyl)butan-2-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 305.36 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-fluorophenyl)butan-2-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 71990050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).