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

C8H11F3N4O2 — CID 47002570

IUPAC2,2,2-trifluoroethyl N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamate
SMILESCC(NC(=O)OCC(F)(F)F)c1nncn1C
InChIInChI=1S/C8H11F3N4O2/c1-5(6-14-12-4-15(6)2)13-7(16)17-3-8(9,10)11/h4-5H,3H2,1-2H3,(H,13,16)
InChIKeyRMLODLFOEBGNDG-UHFFFAOYSA-N
MW252.20 g/mol
LogP1.16
Rot. Bonds3

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

2,2,2-trifluoroethyl N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamate (PubChem CID 47002570) has the molecular formula C8H11F3N4O2 and a molecular weight of 252.20 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamate
PubChem CID47002570
Molecular FormulaC8H11F3N4O2
Molecular Weight252.20 g/mol
Exact Mass252.08
IUPAC Name2,2,2-trifluoroethyl N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamate
SMILESCC(NC(=O)OCC(F)(F)F)c1nncn1C
InChIInChI=1S/C8H11F3N4O2/c1-5(6-14-12-4-15(6)2)13-7(16)17-3-8(9,10)11/h4-5H,3H2,1-2H3,(H,13,16)
InChIKeyRMLODLFOEBGNDG-UHFFFAOYSA-N
XLogP1.16
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,2,2-trifluoroethyl N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(4-Methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 47252639
2,2,2-trifluoroethyl N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]carbamate
CID 56826244
methyl (1-methyl-2-oxo-2-{[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amino}ethyl)carbamate
CID 91778668
1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]urea
CID 97582793
tert-butyl N-[2-methyl-3-sulfanylidene-1-[4-(trifluoromethyl)-1,2,4-triazol-3-yl]propyl]carbamate
CID 54101405
tert-butyl N-[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]carbamate
CID 59438738
tert-butyl N-[1-[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethyl]carbamate
CID 59438748
tert-butyl N-[1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]carbamate
CID 143507485
1-[4-Ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethylcarbamic acid
CID 152746997
2,2,2-trifluoroethyl N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]carbamate
CID 47002368
2,2,2-trifluoroethyl N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamate
CID 52271183
2,2,2-trifluoroethyl N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamate
CID 52271184

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamate (CID 47002570) is 2,2,2-trifluoroethyl N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamate is CC(NC(=O)OCC(F)(F)F)c1nncn1C.
What is the InChIKey of 2,2,2-trifluoroethyl N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamate?
The InChIKey is RMLODLFOEBGNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O2/c1-5(6-14-12-4-15(6)2)13-7(16)17-3-8(9,10)11/h4-5H,3H2,1-2H3,(H,13,16).
What are the key properties of 2,2,2-trifluoroethyl N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamate?
2,2,2-trifluoroethyl N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamate has a molecular weight of 252.20 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamate is sourced from PubChem (CID 47002570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).