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

C9H12F3N5O — CID 155950012

IUPAC1-cyclobutyl-3-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]urea
SMILESO=C(NCc1nc(C(F)(F)F)n[nH]1)NC1CCC1
InChIInChI=1S/C9H12F3N5O/c10-9(11,12)7-15-6(16-17-7)4-13-8(18)14-5-2-1-3-5/h5H,1-4H2,(H2,13,14,18)(H,15,16,17)
InChIKeyRWZSDHQDKUHBDU-UHFFFAOYSA-N
MW263.22 g/mol
LogP1.18
Rot. Bonds3

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

1-cyclobutyl-3-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]urea (PubChem CID 155950012) has the molecular formula C9H12F3N5O and a molecular weight of 263.22 g/mol. Its IUPAC name is 1-cyclobutyl-3-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-cyclobutyl-3-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]urea
PubChem CID155950012
Molecular FormulaC9H12F3N5O
Molecular Weight263.22 g/mol
Exact Mass263.10
IUPAC Name1-cyclobutyl-3-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]urea
SMILESO=C(NCc1nc(C(F)(F)F)n[nH]1)NC1CCC1
InChIInChI=1S/C9H12F3N5O/c10-9(11,12)7-15-6(16-17-7)4-13-8(18)14-5-2-1-3-5/h5H,1-4H2,(H2,13,14,18)(H,15,16,17)
InChIKeyRWZSDHQDKUHBDU-UHFFFAOYSA-N
XLogP1.18
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide
CID 125439836
(2S)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]spiro[2.2]pentane-2-carboxamide
CID 126430984
1-cyclobutyl-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 116656324
2-oxo-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-4-carboxamide
CID 154862889
2-cyclopentyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrazole-3-carboxamide
CID 136532884
(1R,9aR)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide;formic acid
CID 154906788
(3S)-1-(2-methoxyethyl)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide
CID 126430594
4-(cyclohexylcarbamoylamino)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide
CID 36580755
1-cyclobutyl-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea
CID 119070514
(4R)-7-fluoro-2-oxo-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4-dihydro-1H-quinoline-4-carboxamide
CID 126436107
1-cyclobutyl-3-[(1-hydroxycyclopentyl)methyl]urea
CID 115642235
1-cyclopentyl-3-[(4-oxo-3H-phthalazin-1-yl)methyl]urea
CID 110749123

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]urea?
The IUPAC name of 1-cyclobutyl-3-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]urea (CID 155950012) is 1-cyclobutyl-3-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]urea.
What is the SMILES notation for 1-cyclobutyl-3-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]urea?
The canonical SMILES for 1-cyclobutyl-3-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]urea is O=C(NCc1nc(C(F)(F)F)n[nH]1)NC1CCC1.
What is the InChIKey of 1-cyclobutyl-3-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]urea?
The InChIKey is RWZSDHQDKUHBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N5O/c10-9(11,12)7-15-6(16-17-7)4-13-8(18)14-5-2-1-3-5/h5H,1-4H2,(H2,13,14,18)(H,15,16,17).
What are the key properties of 1-cyclobutyl-3-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]urea?
1-cyclobutyl-3-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]urea has a molecular weight of 263.22 g/mol, XLogP of 1.18, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-3-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]urea is sourced from PubChem (CID 155950012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).