1-[4-(4-butyltriazol-1-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea

C20H20F3N5O — CID 122455350

IUPAC1-[4-(4-butyltriazol-1-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCCCc1cn(-c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)nn1
InChIInChI=1S/C20H20F3N5O/c1-2-3-6-15-13-28(27-26-15)16-11-9-14(10-12-16)24-19(29)25-18-8-5-4-7-17(18)20(21,22)23/h4-5,7-13H,2-3,6H2,1H3,(H2,24,25,29)
InChIKeyVUMMVGAJTABRLI-UHFFFAOYSA-N
MW403.41 g/mol
LogP5.27
Rot. Bonds6

About 1-[4-(4-butyltriazol-1-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[4-(4-butyltriazol-1-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 122455350) has the molecular formula C20H20F3N5O and a molecular weight of 403.41 g/mol. Its IUPAC name is 1-[4-(4-butyltriazol-1-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-butyltriazol-1-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID122455350
Molecular FormulaC20H20F3N5O
Molecular Weight403.41 g/mol
Exact Mass403.16
IUPAC Name1-[4-(4-butyltriazol-1-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCCCc1cn(-c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)nn1
InChIInChI=1S/C20H20F3N5O/c1-2-3-6-15-13-28(27-26-15)16-11-9-14(10-12-16)24-19(29)25-18-8-5-4-7-17(18)20(21,22)23/h4-5,7-13H,2-3,6H2,1H3,(H2,24,25,29)
InChIKeyVUMMVGAJTABRLI-UHFFFAOYSA-N
XLogP5.27
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.41
LogP ≤ 55.27
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-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(4-butyltriazol-1-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 122455350) is 1-[4-(4-butyltriazol-1-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(4-butyltriazol-1-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(4-butyltriazol-1-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea is CCCCc1cn(-c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)nn1.
What is the InChIKey of 1-[4-(4-butyltriazol-1-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is VUMMVGAJTABRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O/c1-2-3-6-15-13-28(27-26-15)16-11-9-14(10-12-16)24-19(29)25-18-8-5-4-7-17(18)20(21,22)23/h4-5,7-13H,2-3,6H2,1H3,(H2,24,25,29).
What are the key properties of 1-[4-(4-butyltriazol-1-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[4-(4-butyltriazol-1-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 403.41 g/mol, XLogP of 5.27, 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-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 122455350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).