N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide

C18H15F3N4O2 — CID 112820335

IUPACN-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
SMILESO=C(NC1CCCc2occc21)c1cn(-c2ccccc2C(F)(F)F)nn1
InChIInChI=1S/C18H15F3N4O2/c19-18(20,21)12-4-1-2-6-15(12)25-10-14(23-24-25)17(26)22-13-5-3-7-16-11(13)8-9-27-16/h1-2,4,6,8-10,13H,3,5,7H2,(H,22,26)
InChIKeyRTJRWOQSKFJVQC-UHFFFAOYSA-N
MW376.34 g/mol
LogP3.69
Rot. Bonds3

About N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide

N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide (PubChem CID 112820335) has the molecular formula C18H15F3N4O2 and a molecular weight of 376.34 g/mol. Its IUPAC name is N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
PubChem CID112820335
Molecular FormulaC18H15F3N4O2
Molecular Weight376.34 g/mol
Exact Mass376.11
IUPAC NameN-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
SMILESO=C(NC1CCCc2occc21)c1cn(-c2ccccc2C(F)(F)F)nn1
InChIInChI=1S/C18H15F3N4O2/c19-18(20,21)12-4-1-2-6-15(12)25-10-14(23-24-25)17(26)22-13-5-3-7-16-11(13)8-9-27-16/h1-2,4,6,8-10,13H,3,5,7H2,(H,22,26)
InChIKeyRTJRWOQSKFJVQC-UHFFFAOYSA-N
XLogP3.69
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(aminomethyl)cyclopentyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide;hydrochloride
CID 119605119
N-(2-methylpiperidin-4-yl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 120599354
6-[[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]carbamoyl]pyridine-2-carboxylic acid
CID 100650137
N-(2-amino-1-cyclohexylethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide;hydrochloride
CID 119592024
6-chloro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyridine-2-carboxamide
CID 62233683
N-(piperidin-3-ylmethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide;hydrochloride
CID 119464473
N-(1-amino-2-cyclopropylpropan-2-yl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 119575873
N-[3-(cyclopropanecarbonylamino)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30886982
N-(2-phenylsulfanylethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 43062908
N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30876078
2,2,2-trifluoroethyl N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)carbamate
CID 61068662
1-methyl-N-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]pyrrole-2-carboxamide
CID 95274864

Frequently Asked Questions

What is the IUPAC name of N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The IUPAC name of N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide (CID 112820335) is N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide.
What is the SMILES notation for N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The canonical SMILES for N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide is O=C(NC1CCCc2occc21)c1cn(-c2ccccc2C(F)(F)F)nn1.
What is the InChIKey of N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The InChIKey is RTJRWOQSKFJVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O2/c19-18(20,21)12-4-1-2-6-15(12)25-10-14(23-24-25)17(26)22-13-5-3-7-16-11(13)8-9-27-16/h1-2,4,6,8-10,13H,3,5,7H2,(H,22,26).
What are the key properties of N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide has a molecular weight of 376.34 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 112820335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).