2,2,2-trifluoroethyl N-(1H-1,2,4-triazol-5-ylmethyl)carbamate

C6H7F3N4O2 — CID 47815788

IUPAC2,2,2-trifluoroethyl N-(1H-1,2,4-triazol-5-ylmethyl)carbamate
SMILESO=C(NCc1ncn[nH]1)OCC(F)(F)F
InChIInChI=1S/C6H7F3N4O2/c7-6(8,9)2-15-5(14)10-1-4-11-3-12-13-4/h3H,1-2H2,(H,10,14)(H,11,12,13)
InChIKeyZBALSNGICOFYKS-UHFFFAOYSA-N
MW224.14 g/mol
LogP0.59
Rot. Bonds3

About 2,2,2-trifluoroethyl N-(1H-1,2,4-triazol-5-ylmethyl)carbamate

2,2,2-trifluoroethyl N-(1H-1,2,4-triazol-5-ylmethyl)carbamate (PubChem CID 47815788) has the molecular formula C6H7F3N4O2 and a molecular weight of 224.14 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-(1H-1,2,4-triazol-5-ylmethyl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-(1H-1,2,4-triazol-5-ylmethyl)carbamate
PubChem CID47815788
Molecular FormulaC6H7F3N4O2
Molecular Weight224.14 g/mol
Exact Mass224.05
IUPAC Name2,2,2-trifluoroethyl N-(1H-1,2,4-triazol-5-ylmethyl)carbamate
SMILESO=C(NCc1ncn[nH]1)OCC(F)(F)F
InChIInChI=1S/C6H7F3N4O2/c7-6(8,9)2-15-5(14)10-1-4-11-3-12-13-4/h3H,1-2H2,(H,10,14)(H,11,12,13)
InChIKeyZBALSNGICOFYKS-UHFFFAOYSA-N
XLogP0.59
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.14
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2,2,2-trifluoroethyl N-(1H-1,2,4-triazol-5-ylmethyl)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

2,2,2-trifluoroethyl N-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]carbamate
CID 56826244
2,2,2-trifluoroethyl N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]carbamate
CID 47002368
1-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 47849840
2,2,2-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 61000107
2,2,2-trifluoroethyl N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamate
CID 64516960
2,2,2-trifluoroethyl N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)carbamate
CID 64517155
2,2,2-trifluoroethyl N-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamate
CID 64523157
2,2,2-trifluoroethyl N-[2-(1H-1,2,4-triazol-5-yl)ethyl]carbamate
CID 64523158
2,2,2-trifluoroethyl N-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamate
CID 65173498
2,2-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 103514031
2,2,2-trifluoroethyl N-[(1-methyl-1,2,4-triazol-3-yl)methyl]carbamate
CID 103882778
2,2,2-trifluoroethyl N-[1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate
CID 103912451

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-(1H-1,2,4-triazol-5-ylmethyl)carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-(1H-1,2,4-triazol-5-ylmethyl)carbamate (CID 47815788) is 2,2,2-trifluoroethyl N-(1H-1,2,4-triazol-5-ylmethyl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-(1H-1,2,4-triazol-5-ylmethyl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-(1H-1,2,4-triazol-5-ylmethyl)carbamate is O=C(NCc1ncn[nH]1)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-(1H-1,2,4-triazol-5-ylmethyl)carbamate?
The InChIKey is ZBALSNGICOFYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N4O2/c7-6(8,9)2-15-5(14)10-1-4-11-3-12-13-4/h3H,1-2H2,(H,10,14)(H,11,12,13).
What are the key properties of 2,2,2-trifluoroethyl N-(1H-1,2,4-triazol-5-ylmethyl)carbamate?
2,2,2-trifluoroethyl N-(1H-1,2,4-triazol-5-ylmethyl)carbamate has a molecular weight of 224.14 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-(1H-1,2,4-triazol-5-ylmethyl)carbamate is sourced from PubChem (CID 47815788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).