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

C7H9F3N4O2 — CID 103882778

IUPAC2,2,2-trifluoroethyl N-[(1-methyl-1,2,4-triazol-3-yl)methyl]carbamate
SMILESCn1cnc(CNC(=O)OCC(F)(F)F)n1
InChIInChI=1S/C7H9F3N4O2/c1-14-4-12-5(13-14)2-11-6(15)16-3-7(8,9)10/h4H,2-3H2,1H3,(H,11,15)
InChIKeyAVXOZLKCCNBICA-UHFFFAOYSA-N
MW238.17 g/mol
LogP0.60
Rot. Bonds3

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

2,2,2-trifluoroethyl N-[(1-methyl-1,2,4-triazol-3-yl)methyl]carbamate (PubChem CID 103882778) has the molecular formula C7H9F3N4O2 and a molecular weight of 238.17 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[(1-methyl-1,2,4-triazol-3-yl)methyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[(1-methyl-1,2,4-triazol-3-yl)methyl]carbamate
PubChem CID103882778
Molecular FormulaC7H9F3N4O2
Molecular Weight238.17 g/mol
Exact Mass238.07
IUPAC Name2,2,2-trifluoroethyl N-[(1-methyl-1,2,4-triazol-3-yl)methyl]carbamate
SMILESCn1cnc(CNC(=O)OCC(F)(F)F)n1
InChIInChI=1S/C7H9F3N4O2/c1-14-4-12-5(13-14)2-11-6(15)16-3-7(8,9)10/h4H,2-3H2,1H3,(H,11,15)
InChIKeyAVXOZLKCCNBICA-UHFFFAOYSA-N
XLogP0.60
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.17
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[(1-methyl-1,2,4-triazol-3-yl)methyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[(1-methyl-1,2,4-triazol-3-yl)methyl]carbamate (CID 103882778) is 2,2,2-trifluoroethyl N-[(1-methyl-1,2,4-triazol-3-yl)methyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[(1-methyl-1,2,4-triazol-3-yl)methyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[(1-methyl-1,2,4-triazol-3-yl)methyl]carbamate is Cn1cnc(CNC(=O)OCC(F)(F)F)n1.
What is the InChIKey of 2,2,2-trifluoroethyl N-[(1-methyl-1,2,4-triazol-3-yl)methyl]carbamate?
The InChIKey is AVXOZLKCCNBICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N4O2/c1-14-4-12-5(13-14)2-11-6(15)16-3-7(8,9)10/h4H,2-3H2,1H3,(H,11,15).
What are the key properties of 2,2,2-trifluoroethyl N-[(1-methyl-1,2,4-triazol-3-yl)methyl]carbamate?
2,2,2-trifluoroethyl N-[(1-methyl-1,2,4-triazol-3-yl)methyl]carbamate has a molecular weight of 238.17 g/mol, XLogP of 0.60, 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-methyl-1,2,4-triazol-3-yl)methyl]carbamate is sourced from PubChem (CID 103882778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).