2,2,2-trifluoroethyl N-[2-(1H-1,2,4-triazol-5-yl)ethyl]carbamate

C7H9F3N4O2 — CID 64523158

IUPAC2,2,2-trifluoroethyl N-[2-(1H-1,2,4-triazol-5-yl)ethyl]carbamate
SMILESO=C(NCCc1ncn[nH]1)OCC(F)(F)F
InChIInChI=1S/C7H9F3N4O2/c8-7(9,10)3-16-6(15)11-2-1-5-12-4-13-14-5/h4H,1-3H2,(H,11,15)(H,12,13,14)
InChIKeyXKIIYNPFPWBKMI-UHFFFAOYSA-N
MW238.17 g/mol
LogP0.64
Rot. Bonds4

About 2,2,2-trifluoroethyl N-[2-(1H-1,2,4-triazol-5-yl)ethyl]carbamate

2,2,2-trifluoroethyl N-[2-(1H-1,2,4-triazol-5-yl)ethyl]carbamate (PubChem CID 64523158) has the molecular formula C7H9F3N4O2 and a molecular weight of 238.17 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[2-(1H-1,2,4-triazol-5-yl)ethyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[2-(1H-1,2,4-triazol-5-yl)ethyl]carbamate
PubChem CID64523158
Molecular FormulaC7H9F3N4O2
Molecular Weight238.17 g/mol
Exact Mass238.07
IUPAC Name2,2,2-trifluoroethyl N-[2-(1H-1,2,4-triazol-5-yl)ethyl]carbamate
SMILESO=C(NCCc1ncn[nH]1)OCC(F)(F)F
InChIInChI=1S/C7H9F3N4O2/c8-7(9,10)3-16-6(15)11-2-1-5-12-4-13-14-5/h4H,1-3H2,(H,11,15)(H,12,13,14)
InChIKeyXKIIYNPFPWBKMI-UHFFFAOYSA-N
XLogP0.64
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.17
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[2-(1H-1,2,4-triazol-5-yl)ethyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[2-(1H-1,2,4-triazol-5-yl)ethyl]carbamate (CID 64523158) is 2,2,2-trifluoroethyl N-[2-(1H-1,2,4-triazol-5-yl)ethyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[2-(1H-1,2,4-triazol-5-yl)ethyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[2-(1H-1,2,4-triazol-5-yl)ethyl]carbamate is O=C(NCCc1ncn[nH]1)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[2-(1H-1,2,4-triazol-5-yl)ethyl]carbamate?
The InChIKey is XKIIYNPFPWBKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N4O2/c8-7(9,10)3-16-6(15)11-2-1-5-12-4-13-14-5/h4H,1-3H2,(H,11,15)(H,12,13,14).
What are the key properties of 2,2,2-trifluoroethyl N-[2-(1H-1,2,4-triazol-5-yl)ethyl]carbamate?
2,2,2-trifluoroethyl N-[2-(1H-1,2,4-triazol-5-yl)ethyl]carbamate has a molecular weight of 238.17 g/mol, XLogP of 0.64, 4 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-[2-(1H-1,2,4-triazol-5-yl)ethyl]carbamate is sourced from PubChem (CID 64523158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).