1-(2-fluorophenyl)-3-(1-methylbenzotriazol-5-yl)urea

C14H12FN5O — CID 900432

IUPAC1-(2-fluorophenyl)-3-(1-methylbenzotriazol-5-yl)urea
SMILESCn1nnc2cc(NC(=O)Nc3ccccc3F)ccc21
InChIInChI=1S/C14H12FN5O/c1-20-13-7-6-9(8-12(13)18-19-20)16-14(21)17-11-5-3-2-4-10(11)15/h2-8H,1H3,(H2,16,17,21)
InChIKeyRMUJWTUOSQXTRP-UHFFFAOYSA-N
MW285.28 g/mol
LogP2.75
Rot. Bonds2

About 1-(2-fluorophenyl)-3-(1-methylbenzotriazol-5-yl)urea

1-(2-fluorophenyl)-3-(1-methylbenzotriazol-5-yl)urea (PubChem CID 900432) has the molecular formula C14H12FN5O and a molecular weight of 285.28 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-(1-methylbenzotriazol-5-yl)urea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-(1-methylbenzotriazol-5-yl)urea
PubChem CID900432
Molecular FormulaC14H12FN5O
Molecular Weight285.28 g/mol
Exact Mass285.10
IUPAC Name1-(2-fluorophenyl)-3-(1-methylbenzotriazol-5-yl)urea
SMILESCn1nnc2cc(NC(=O)Nc3ccccc3F)ccc21
InChIInChI=1S/C14H12FN5O/c1-20-13-7-6-9(8-12(13)18-19-20)16-14(21)17-11-5-3-2-4-10(11)15/h2-8H,1H3,(H2,16,17,21)
InChIKeyRMUJWTUOSQXTRP-UHFFFAOYSA-N
XLogP2.75
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 52.75
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-(1-methylbenzotriazol-5-yl)urea?
The IUPAC name of 1-(2-fluorophenyl)-3-(1-methylbenzotriazol-5-yl)urea (CID 900432) is 1-(2-fluorophenyl)-3-(1-methylbenzotriazol-5-yl)urea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-(1-methylbenzotriazol-5-yl)urea?
The canonical SMILES for 1-(2-fluorophenyl)-3-(1-methylbenzotriazol-5-yl)urea is Cn1nnc2cc(NC(=O)Nc3ccccc3F)ccc21.
What is the InChIKey of 1-(2-fluorophenyl)-3-(1-methylbenzotriazol-5-yl)urea?
The InChIKey is RMUJWTUOSQXTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN5O/c1-20-13-7-6-9(8-12(13)18-19-20)16-14(21)17-11-5-3-2-4-10(11)15/h2-8H,1H3,(H2,16,17,21).
What are the key properties of 1-(2-fluorophenyl)-3-(1-methylbenzotriazol-5-yl)urea?
1-(2-fluorophenyl)-3-(1-methylbenzotriazol-5-yl)urea has a molecular weight of 285.28 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-(1-methylbenzotriazol-5-yl)urea is sourced from PubChem (CID 900432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).