N-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide

C17H12F2N4O3 — CID 39088966

IUPACN-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)c1cn(-c2ccc3c(c2)OCCO3)nn1
InChIInChI=1S/C17H12F2N4O3/c18-10-1-3-13(12(19)7-10)20-17(24)14-9-23(22-21-14)11-2-4-15-16(8-11)26-6-5-25-15/h1-4,7-9H,5-6H2,(H,20,24)
InChIKeyQORHIBDKSKLRMQ-UHFFFAOYSA-N
MW358.30 g/mol
LogP2.57
Rot. Bonds3

About N-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide

N-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide (PubChem CID 39088966) has the molecular formula C17H12F2N4O3 and a molecular weight of 358.30 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide
PubChem CID39088966
Molecular FormulaC17H12F2N4O3
Molecular Weight358.30 g/mol
Exact Mass358.09
IUPAC NameN-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)c1cn(-c2ccc3c(c2)OCCO3)nn1
InChIInChI=1S/C17H12F2N4O3/c18-10-1-3-13(12(19)7-10)20-17(24)14-9-23(22-21-14)11-2-4-15-16(8-11)26-6-5-25-15/h1-4,7-9H,5-6H2,(H,20,24)
InChIKeyQORHIBDKSKLRMQ-UHFFFAOYSA-N
XLogP2.57
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-N-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide
CID 6498396
methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxylate
CID 122241226
N-(2,4-difluorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-2-carboxamide
CID 109200752
N-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)triazole-4-carboxamide
CID 38955384
N-(2,4-difluorophenyl)-1,3-oxazole-4-carboxamide
CID 91156888
N-(2,4-difluorophenyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119673265
N-(2,4-difluorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide
CID 109246197
N-(2,4-difluorophenyl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 110763750
1-benzyl-N-(2,4-difluorophenyl)triazole-4-carboxamide
CID 18152169
N-(2,4-difluorophenyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 47160884
N-(2-fluorophenyl)-1-(4-methylphenyl)triazole-4-carboxamide
CID 38953471
N-(2-chloro-4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 26364276

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide?
The IUPAC name of N-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide (CID 39088966) is N-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide?
The canonical SMILES for N-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide is O=C(Nc1ccc(F)cc1F)c1cn(-c2ccc3c(c2)OCCO3)nn1.
What is the InChIKey of N-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide?
The InChIKey is QORHIBDKSKLRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N4O3/c18-10-1-3-13(12(19)7-10)20-17(24)14-9-23(22-21-14)11-2-4-15-16(8-11)26-6-5-25-15/h1-4,7-9H,5-6H2,(H,20,24).
What are the key properties of N-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide?
N-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide has a molecular weight of 358.30 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide is sourced from PubChem (CID 39088966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).