1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea

C8H12F3N5O — CID 47228654

IUPAC1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCCn1cnnc1CNC(=O)NCC(F)(F)F
InChIInChI=1S/C8H12F3N5O/c1-2-16-5-14-15-6(16)3-12-7(17)13-4-8(9,10)11/h5H,2-4H2,1H3,(H2,12,13,17)
InChIKeyYIXFRWMGQKLAAF-UHFFFAOYSA-N
MW251.21 g/mol
LogP0.66
Rot. Bonds4

About 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea

1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 47228654) has the molecular formula C8H12F3N5O and a molecular weight of 251.21 g/mol. Its IUPAC name is 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID47228654
Molecular FormulaC8H12F3N5O
Molecular Weight251.21 g/mol
Exact Mass251.10
IUPAC Name1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCCn1cnnc1CNC(=O)NCC(F)(F)F
InChIInChI=1S/C8H12F3N5O/c1-2-16-5-14-15-6(16)3-12-7(17)13-4-8(9,10)11/h5H,2-4H2,1H3,(H2,12,13,17)
InChIKeyYIXFRWMGQKLAAF-UHFFFAOYSA-N
XLogP0.66
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-Ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylbutan-2-yl)urea
CID 47218838
1-[1-(4-Methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 47252639
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide
CID 47252995
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-propan-2-ylpiperazine-1-carboxamide
CID 71892917
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)piperazine-1-carboxamide
CID 71892920
((1-(2,2-difluoroethyl)-1H-1,2,4-triazol-5-yl)methyl)(methyl)amine
CID 65649099
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,4-dimethylpiperazine-1-carboxamide
CID 71877028
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-1,4-diazepane-1-carboxamide
CID 71892912
1-[(4-Cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 86792323
1-[(4-Methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 86792368
N-methyl-2-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]ethanamine
CID 123415296
2,2,2-trifluoroethyl N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]carbamate
CID 47002368

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea (CID 47228654) is 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea is CCn1cnnc1CNC(=O)NCC(F)(F)F.
What is the InChIKey of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is YIXFRWMGQKLAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N5O/c1-2-16-5-14-15-6(16)3-12-7(17)13-4-8(9,10)11/h5H,2-4H2,1H3,(H2,12,13,17).
What are the key properties of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 251.21 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 47228654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).