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

C16H11F4N5O — CID 175722591

IUPAC[2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
SMILESNC(=O)Nc1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1F
InChIInChI=1S/C16H11F4N5O/c17-12-7-9(1-6-13(12)23-15(21)26)14-22-8-25(24-14)11-4-2-10(3-5-11)16(18,19)20/h1-8H,(H3,21,23,26)
InChIKeyOSMOGRRBUKAAQD-UHFFFAOYSA-N
MW365.29 g/mol
LogP3.58
Rot. Bonds3

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

[2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (PubChem CID 175722591) has the molecular formula C16H11F4N5O and a molecular weight of 365.29 g/mol. Its IUPAC name is [2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

Molecular Properties

Compound Name[2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
PubChem CID175722591
Molecular FormulaC16H11F4N5O
Molecular Weight365.29 g/mol
Exact Mass365.09
IUPAC Name[2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
SMILESNC(=O)Nc1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1F
InChIInChI=1S/C16H11F4N5O/c17-12-7-9(1-6-13(12)23-15(21)26)14-22-8-25(24-14)11-4-2-10(3-5-11)16(18,19)20/h1-8H,(H3,21,23,26)
InChIKeyOSMOGRRBUKAAQD-UHFFFAOYSA-N
XLogP3.58
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline
CID 155581293
4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline
CID 89373120
3-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 118614458
ethane;N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]hydroxylamine
CID 144985108
(3Z)-1-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[2-methyl-5-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
CID 155580907
1-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[2-methyl-5-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
CID 172847655
[5-(trifluoromethyl)-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]urea
CID 141484568
1-[2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trichloroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
CID 175198239
(1Z)-1-[3-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 155581377
[2-hydroxy-4-[4-(trifluoromethyl)phenyl]phenyl]urea
CID 11716321
3-methyl-5-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridin-2-amine
CID 155581353
3-(2-methoxyphenyl)-N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide
CID 118677318

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
The IUPAC name of [2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (CID 175722591) is [2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.
What is the SMILES notation for [2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
The canonical SMILES for [2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is NC(=O)Nc1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1F.
What is the InChIKey of [2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
The InChIKey is OSMOGRRBUKAAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4N5O/c17-12-7-9(1-6-13(12)23-15(21)26)14-22-8-25(24-14)11-4-2-10(3-5-11)16(18,19)20/h1-8H,(H3,21,23,26).
What are the key properties of [2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
[2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea has a molecular weight of 365.29 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is sourced from PubChem (CID 175722591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).