1-(5-ethyl-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-[3-(trifluoromethyl)phenyl]urea

C16H15F3N6O2 — CID 46345311

IUPAC1-(5-ethyl-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCc1nc2nc(C)[nH]n2c(=O)c1NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H15F3N6O2/c1-3-11-12(13(26)25-14(22-11)20-8(2)24-25)23-15(27)21-10-6-4-5-9(7-10)16(17,18)19/h4-7H,3H2,1-2H3,(H,20,22,24)(H2,21,23,27)
InChIKeyXRPGZNYTTSBWEC-UHFFFAOYSA-N
MW380.33 g/mol
LogP2.95
Rot. Bonds3

About 1-(5-ethyl-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-[3-(trifluoromethyl)phenyl]urea

1-(5-ethyl-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 46345311) has the molecular formula C16H15F3N6O2 and a molecular weight of 380.33 g/mol. Its IUPAC name is 1-(5-ethyl-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(5-ethyl-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID46345311
Molecular FormulaC16H15F3N6O2
Molecular Weight380.33 g/mol
Exact Mass380.12
IUPAC Name1-(5-ethyl-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCc1nc2nc(C)[nH]n2c(=O)c1NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H15F3N6O2/c1-3-11-12(13(26)25-14(22-11)20-8(2)24-25)23-15(27)21-10-6-4-5-9(7-10)16(17,18)19/h4-7H,3H2,1-2H3,(H,20,22,24)(H2,21,23,27)
InChIKeyXRPGZNYTTSBWEC-UHFFFAOYSA-N
XLogP2.95
TPSA104.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
1-(5-methyl-1,2-oxazol-3-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 978129
1-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 122357114
1-[2-(4-ethylphenyl)-1H-indol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 53054171
1-(3-ethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 878376
1-(2,4-dibromo-6-methylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 4180688
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
1-(1-methylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 47264322
1-[4-(pyridin-4-ylmethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 10248635
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892
1-[4-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 46380148
N-ethyl-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 2251553

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(5-ethyl-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 46345311) is 1-(5-ethyl-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(5-ethyl-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(5-ethyl-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-[3-(trifluoromethyl)phenyl]urea is CCc1nc2nc(C)[nH]n2c(=O)c1NC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(5-ethyl-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is XRPGZNYTTSBWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N6O2/c1-3-11-12(13(26)25-14(22-11)20-8(2)24-25)23-15(27)21-10-6-4-5-9(7-10)16(17,18)19/h4-7H,3H2,1-2H3,(H,20,22,24)(H2,21,23,27).
What are the key properties of 1-(5-ethyl-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(5-ethyl-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 380.33 g/mol, XLogP of 2.95, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 46345311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).