1-[4-(4-butyltriazol-1-yl)phenyl]-3-(3-fluorophenyl)urea

C19H20FN5O — CID 122455265

IUPAC1-[4-(4-butyltriazol-1-yl)phenyl]-3-(3-fluorophenyl)urea
SMILESCCCCc1cn(-c2ccc(NC(=O)Nc3cccc(F)c3)cc2)nn1
InChIInChI=1S/C19H20FN5O/c1-2-3-6-17-13-25(24-23-17)18-10-8-15(9-11-18)21-19(26)22-16-7-4-5-14(20)12-16/h4-5,7-13H,2-3,6H2,1H3,(H2,21,22,26)
InChIKeyZSOXULDHZMCHLM-UHFFFAOYSA-N
MW353.40 g/mol
LogP4.39
Rot. Bonds6

About 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(3-fluorophenyl)urea

1-[4-(4-butyltriazol-1-yl)phenyl]-3-(3-fluorophenyl)urea (PubChem CID 122455265) has the molecular formula C19H20FN5O and a molecular weight of 353.40 g/mol. Its IUPAC name is 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-(4-butyltriazol-1-yl)phenyl]-3-(3-fluorophenyl)urea
PubChem CID122455265
Molecular FormulaC19H20FN5O
Molecular Weight353.40 g/mol
Exact Mass353.17
IUPAC Name1-[4-(4-butyltriazol-1-yl)phenyl]-3-(3-fluorophenyl)urea
SMILESCCCCc1cn(-c2ccc(NC(=O)Nc3cccc(F)c3)cc2)nn1
InChIInChI=1S/C19H20FN5O/c1-2-3-6-17-13-25(24-23-17)18-10-8-15(9-11-18)21-19(26)22-16-7-4-5-14(20)12-16/h4-5,7-13H,2-3,6H2,1H3,(H2,21,22,26)
InChIKeyZSOXULDHZMCHLM-UHFFFAOYSA-N
XLogP4.39
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(3-fluorophenyl)urea (CID 122455265) is 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(3-fluorophenyl)urea is CCCCc1cn(-c2ccc(NC(=O)Nc3cccc(F)c3)cc2)nn1.
What is the InChIKey of 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(3-fluorophenyl)urea?
The InChIKey is ZSOXULDHZMCHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O/c1-2-3-6-17-13-25(24-23-17)18-10-8-15(9-11-18)21-19(26)22-16-7-4-5-14(20)12-16/h4-5,7-13H,2-3,6H2,1H3,(H2,21,22,26).
What are the key properties of 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(3-fluorophenyl)urea?
1-[4-(4-butyltriazol-1-yl)phenyl]-3-(3-fluorophenyl)urea has a molecular weight of 353.40 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 122455265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).