1-[4-(5-butyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea

C20H20F3N5O — CID 122455298

IUPAC1-[4-(5-butyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCCCc1nc(-c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)n[nH]1
InChIInChI=1S/C20H20F3N5O/c1-2-3-8-17-26-18(28-27-17)13-9-11-14(12-10-13)24-19(29)25-16-7-5-4-6-15(16)20(21,22)23/h4-7,9-12H,2-3,8H2,1H3,(H2,24,25,29)(H,26,27,28)
InChIKeyCJFCUGBTBLZIIS-UHFFFAOYSA-N
MW403.41 g/mol
LogP5.48
Rot. Bonds6

About 1-[4-(5-butyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[4-(5-butyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 122455298) has the molecular formula C20H20F3N5O and a molecular weight of 403.41 g/mol. Its IUPAC name is 1-[4-(5-butyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(5-butyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID122455298
Molecular FormulaC20H20F3N5O
Molecular Weight403.41 g/mol
Exact Mass403.16
IUPAC Name1-[4-(5-butyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCCCc1nc(-c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)n[nH]1
InChIInChI=1S/C20H20F3N5O/c1-2-3-8-17-26-18(28-27-17)13-9-11-14(12-10-13)24-19(29)25-16-7-5-4-6-15(16)20(21,22)23/h4-7,9-12H,2-3,8H2,1H3,(H2,24,25,29)(H,26,27,28)
InChIKeyCJFCUGBTBLZIIS-UHFFFAOYSA-N
XLogP5.48
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.41
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-butyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(5-butyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 122455298) is 1-[4-(5-butyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(5-butyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(5-butyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea is CCCCc1nc(-c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)n[nH]1.
What is the InChIKey of 1-[4-(5-butyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is CJFCUGBTBLZIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O/c1-2-3-8-17-26-18(28-27-17)13-9-11-14(12-10-13)24-19(29)25-16-7-5-4-6-15(16)20(21,22)23/h4-7,9-12H,2-3,8H2,1H3,(H2,24,25,29)(H,26,27,28).
What are the key properties of 1-[4-(5-butyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[4-(5-butyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 403.41 g/mol, XLogP of 5.48, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-butyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 122455298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).