N-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C14H13F3N4O3 — CID 154770191

IUPACN-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1n[nH]c(-c2ccco2)n1)C1C2CCC(O2)C1C(F)(F)F
InChIInChI=1S/C14H13F3N4O3/c15-14(16,17)10-7-4-3-6(24-7)9(10)12(22)19-13-18-11(20-21-13)8-2-1-5-23-8/h1-2,5-7,9-10H,3-4H2,(H2,18,19,20,21,22)
InChIKeyPRQPMNDJHHJEQQ-UHFFFAOYSA-N
MW342.28 g/mol
LogP2.36
Rot. Bonds3

About N-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide

N-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 154770191) has the molecular formula C14H13F3N4O3 and a molecular weight of 342.28 g/mol. Its IUPAC name is N-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID154770191
Molecular FormulaC14H13F3N4O3
Molecular Weight342.28 g/mol
Exact Mass342.09
IUPAC NameN-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1n[nH]c(-c2ccco2)n1)C1C2CCC(O2)C1C(F)(F)F
InChIInChI=1S/C14H13F3N4O3/c15-14(16,17)10-7-4-3-6(24-7)9(10)12(22)19-13-18-11(20-21-13)8-2-1-5-23-8/h1-2,5-7,9-10H,3-4H2,(H2,18,19,20,21,22)
InChIKeyPRQPMNDJHHJEQQ-UHFFFAOYSA-N
XLogP2.36
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 154770191) is N-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide is O=C(Nc1n[nH]c(-c2ccco2)n1)C1C2CCC(O2)C1C(F)(F)F.
What is the InChIKey of N-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is PRQPMNDJHHJEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O3/c15-14(16,17)10-7-4-3-6(24-7)9(10)12(22)19-13-18-11(20-21-13)8-2-1-5-23-8/h1-2,5-7,9-10H,3-4H2,(H2,18,19,20,21,22).
What are the key properties of N-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
N-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 342.28 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 154770191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).