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

C14H18FN5O — CID 121176932

IUPAC1-(2-fluorophenyl)-3-[3-methyl-1-(triazol-2-yl)butan-2-yl]urea
SMILESCC(C)C(Cn1nccn1)NC(=O)Nc1ccccc1F
InChIInChI=1S/C14H18FN5O/c1-10(2)13(9-20-16-7-8-17-20)19-14(21)18-12-6-4-3-5-11(12)15/h3-8,10,13H,9H2,1-2H3,(H2,18,19,21)
InChIKeyMVRBVIYCFWHQSA-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.26
Rot. Bonds5

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

1-(2-fluorophenyl)-3-[3-methyl-1-(triazol-2-yl)butan-2-yl]urea (PubChem CID 121176932) has the molecular formula C14H18FN5O and a molecular weight of 291.33 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[3-methyl-1-(triazol-2-yl)butan-2-yl]urea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[3-methyl-1-(triazol-2-yl)butan-2-yl]urea
PubChem CID121176932
Molecular FormulaC14H18FN5O
Molecular Weight291.33 g/mol
Exact Mass291.15
IUPAC Name1-(2-fluorophenyl)-3-[3-methyl-1-(triazol-2-yl)butan-2-yl]urea
SMILESCC(C)C(Cn1nccn1)NC(=O)Nc1ccccc1F
InChIInChI=1S/C14H18FN5O/c1-10(2)13(9-20-16-7-8-17-20)19-14(21)18-12-6-4-3-5-11(12)15/h3-8,10,13H,9H2,1-2H3,(H2,18,19,21)
InChIKeyMVRBVIYCFWHQSA-UHFFFAOYSA-N
XLogP2.26
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-methyl-1-(triazol-2-yl)butan-2-yl]-3-phenylurea
CID 121176898
1-(2-fluorophenyl)-3-(1-pyrazol-1-ylpropan-2-yl)urea
CID 47027605
1-[(2R)-butan-2-yl]-3-(2-fluorophenyl)urea
CID 727758
3-(2-chloro-6-fluorophenyl)-N-[3-methyl-1-(triazol-2-yl)butan-2-yl]propanamide
CID 121176717
1-[3-methyl-1-(triazol-2-yl)butan-2-yl]-3-propylurea
CID 121176901
methyl 2-[[3-methyl-1-(triazol-2-yl)butan-2-yl]carbamoyl]benzoate
CID 121176789
1-(2-fluorophenyl)-3-[(1S)-1-phenylethyl]urea
CID 6995379
1-(1,3-dihydroxypropan-2-yl)-3-(2-fluorophenyl)urea
CID 5130491
(2R)-2-[(2-fluorophenyl)carbamoylamino]-N-propylpropanamide
CID 94185477
2,4,6-trimethyl-N-[3-methyl-1-(triazol-2-yl)butan-2-yl]benzamide
CID 121176641
1-(1-aminobutan-2-yl)-3-(2-fluorophenyl)urea
CID 63767489
N-[(2R)-3-methyl-1-(triazol-2-yl)butan-2-yl]-1-benzofuran-2-carboxamide
CID 129417735

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[3-methyl-1-(triazol-2-yl)butan-2-yl]urea?
The IUPAC name of 1-(2-fluorophenyl)-3-[3-methyl-1-(triazol-2-yl)butan-2-yl]urea (CID 121176932) is 1-(2-fluorophenyl)-3-[3-methyl-1-(triazol-2-yl)butan-2-yl]urea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[3-methyl-1-(triazol-2-yl)butan-2-yl]urea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[3-methyl-1-(triazol-2-yl)butan-2-yl]urea is CC(C)C(Cn1nccn1)NC(=O)Nc1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-3-[3-methyl-1-(triazol-2-yl)butan-2-yl]urea?
The InChIKey is MVRBVIYCFWHQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN5O/c1-10(2)13(9-20-16-7-8-17-20)19-14(21)18-12-6-4-3-5-11(12)15/h3-8,10,13H,9H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-(2-fluorophenyl)-3-[3-methyl-1-(triazol-2-yl)butan-2-yl]urea?
1-(2-fluorophenyl)-3-[3-methyl-1-(triazol-2-yl)butan-2-yl]urea has a molecular weight of 291.33 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[3-methyl-1-(triazol-2-yl)butan-2-yl]urea is sourced from PubChem (CID 121176932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).