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

C10H8F3N5O — CID 4243593

IUPAC1-(1,2,4-triazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nn1cnnc1
InChIInChI=1S/C10H8F3N5O/c11-10(12,13)7-2-1-3-8(4-7)16-9(19)17-18-5-14-15-6-18/h1-6H,(H2,16,17,19)
InChIKeyZUJQWCITENFOLD-UHFFFAOYSA-N
MW271.20 g/mol
LogP2.07
Rot. Bonds2

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

1-(1,2,4-triazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 4243593) has the molecular formula C10H8F3N5O and a molecular weight of 271.20 g/mol. Its IUPAC name is 1-(1,2,4-triazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(1,2,4-triazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID4243593
Molecular FormulaC10H8F3N5O
Molecular Weight271.20 g/mol
Exact Mass271.07
IUPAC Name1-(1,2,4-triazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nn1cnnc1
InChIInChI=1S/C10H8F3N5O/c11-10(12,13)7-2-1-3-8(4-7)16-9(19)17-18-5-14-15-6-18/h1-6H,(H2,16,17,19)
InChIKeyZUJQWCITENFOLD-UHFFFAOYSA-N
XLogP2.07
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-oxo-2-{2-[2-(1H-1,2,4-triazol-1-yl)ethanimidoyl]hydrazino}-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16195091
[(4-methylphenyl)amino]-N-(1,2,4-triazol-4-yl)carboxamide
CID 4243595
N-(4-fluorophenyl)-N'-4H-1,2,4-triazol-4-ylurea
CID 4243596
Thiourea, N-(2-methylphenyl)-N'-4H-1,2,4-triazol-4-yl-
CID 4995483
1-(3,5-Dimethylphenyl)-3-(1,2,4-triazol-4-yl)urea
CID 17266253
1-(3-Chloro-2-methylphenyl)-3-(1,2,4-triazol-4-yl)urea
CID 17278360
1-(4-Methylphenyl)-3-(1,2,4-triazol-4-yl)thiourea
CID 841432
1-phenyl-3-(4H-1,2,4-triazol-4-yl)urea
CID 736779
1-(2,5-dimethylphenyl)-3-(4H-1,2,4-triazol-4-yl)urea
CID 17268821
1-(3-Chloro-4-methylphenyl)-3-(1,2,4-triazol-4-yl)urea
CID 17278361
(1,2,4-Triazol-4-ylamino){[2-(trifluoromethyl)phenyl]amino}methane-1-thione
CID 19687020
1-(5-Chloro-2-methylphenyl)-3-(1,2,4-triazol-4-yl)urea
CID 24818640

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,4-triazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(1,2,4-triazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 4243593) is 1-(1,2,4-triazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(1,2,4-triazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(1,2,4-triazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nn1cnnc1.
What is the InChIKey of 1-(1,2,4-triazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is ZUJQWCITENFOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N5O/c11-10(12,13)7-2-1-3-8(4-7)16-9(19)17-18-5-14-15-6-18/h1-6H,(H2,16,17,19).
What are the key properties of 1-(1,2,4-triazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(1,2,4-triazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 271.20 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,4-triazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 4243593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).