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

C11H7F6N5O — CID 141484568

IUPAC[5-(trifluoromethyl)-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]urea
SMILESNC(=O)Nc1cc(C(F)(F)F)ccc1-n1cnc(C(F)(F)F)n1
InChIInChI=1S/C11H7F6N5O/c12-10(13,14)5-1-2-7(6(3-5)20-9(18)23)22-4-19-8(21-22)11(15,16)17/h1-4H,(H3,18,20,23)
InChIKeyKHYMNTYBRYLRSZ-UHFFFAOYSA-N
MW339.20 g/mol
LogP2.80
Rot. Bonds2

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

[5-(trifluoromethyl)-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]urea (PubChem CID 141484568) has the molecular formula C11H7F6N5O and a molecular weight of 339.20 g/mol. Its IUPAC name is [5-(trifluoromethyl)-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]urea.

Molecular Properties

Compound Name[5-(trifluoromethyl)-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]urea
PubChem CID141484568
Molecular FormulaC11H7F6N5O
Molecular Weight339.20 g/mol
Exact Mass339.06
IUPAC Name[5-(trifluoromethyl)-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]urea
SMILESNC(=O)Nc1cc(C(F)(F)F)ccc1-n1cnc(C(F)(F)F)n1
InChIInChI=1S/C11H7F6N5O/c12-10(13,14)5-1-2-7(6(3-5)20-9(18)23)22-4-19-8(21-22)11(15,16)17/h1-4H,(H3,18,20,23)
InChIKeyKHYMNTYBRYLRSZ-UHFFFAOYSA-N
XLogP2.80
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]carbamic acid
CID 91169911
[2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 175722591
N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 26725448
[2-(2-methyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea
CID 141484585
[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea
CID 141484570
4-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 3274734
2-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide
CID 67168193
4-pyrazol-1-yl-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 26725796
2-phenyl-5-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3,5-dicarboxamide
CID 60554049
5-amino-1-[4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazole-4-carboxamide
CID 11590915
N-methyl-2-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]acetamide
CID 8772270
2-(2-propoxyphenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 16549157

Frequently Asked Questions

What is the IUPAC name of [5-(trifluoromethyl)-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]urea?
The IUPAC name of [5-(trifluoromethyl)-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]urea (CID 141484568) is [5-(trifluoromethyl)-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]urea.
What is the SMILES notation for [5-(trifluoromethyl)-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]urea?
The canonical SMILES for [5-(trifluoromethyl)-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]urea is NC(=O)Nc1cc(C(F)(F)F)ccc1-n1cnc(C(F)(F)F)n1.
What is the InChIKey of [5-(trifluoromethyl)-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]urea?
The InChIKey is KHYMNTYBRYLRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F6N5O/c12-10(13,14)5-1-2-7(6(3-5)20-9(18)23)22-4-19-8(21-22)11(15,16)17/h1-4H,(H3,18,20,23).
What are the key properties of [5-(trifluoromethyl)-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]urea?
[5-(trifluoromethyl)-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]urea has a molecular weight of 339.20 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(trifluoromethyl)-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]urea is sourced from PubChem (CID 141484568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).