2,2,2-trifluoroethyl N-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamate

C8H11F3N4O2 — CID 64523157

IUPAC2,2,2-trifluoroethyl N-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamate
SMILESO=C(NCCCc1ncn[nH]1)OCC(F)(F)F
InChIInChI=1S/C8H11F3N4O2/c9-8(10,11)4-17-7(16)12-3-1-2-6-13-5-14-15-6/h5H,1-4H2,(H,12,16)(H,13,14,15)
InChIKeyHZLWQVCJRVYTTP-UHFFFAOYSA-N
MW252.20 g/mol
LogP1.03
Rot. Bonds5

About 2,2,2-trifluoroethyl N-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamate

2,2,2-trifluoroethyl N-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamate (PubChem CID 64523157) has the molecular formula C8H11F3N4O2 and a molecular weight of 252.20 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamate
PubChem CID64523157
Molecular FormulaC8H11F3N4O2
Molecular Weight252.20 g/mol
Exact Mass252.08
IUPAC Name2,2,2-trifluoroethyl N-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamate
SMILESO=C(NCCCc1ncn[nH]1)OCC(F)(F)F
InChIInChI=1S/C8H11F3N4O2/c9-8(10,11)4-17-7(16)12-3-1-2-6-13-5-14-15-6/h5H,1-4H2,(H,12,16)(H,13,14,15)
InChIKeyHZLWQVCJRVYTTP-UHFFFAOYSA-N
XLogP1.03
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamate (CID 64523157) is 2,2,2-trifluoroethyl N-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamate is O=C(NCCCc1ncn[nH]1)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamate?
The InChIKey is HZLWQVCJRVYTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O2/c9-8(10,11)4-17-7(16)12-3-1-2-6-13-5-14-15-6/h5H,1-4H2,(H,12,16)(H,13,14,15).
What are the key properties of 2,2,2-trifluoroethyl N-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamate?
2,2,2-trifluoroethyl N-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamate has a molecular weight of 252.20 g/mol, XLogP of 1.03, 5 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-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamate is sourced from PubChem (CID 64523157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).