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

C17H13F2N5O3 — CID 6498396

IUPAC5-amino-N-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide
SMILESNc1c(C(=O)Nc2ccc(F)cc2F)nnn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H13F2N5O3/c18-9-1-3-12(11(19)7-9)21-17(25)15-16(20)24(23-22-15)10-2-4-13-14(8-10)27-6-5-26-13/h1-4,7-8H,5-6,20H2,(H,21,25)
InChIKeyRSOAPNNVCVQIBR-UHFFFAOYSA-N
MW373.32 g/mol
LogP2.15
Rot. Bonds3

About 5-amino-N-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide

5-amino-N-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide (PubChem CID 6498396) has the molecular formula C17H13F2N5O3 and a molecular weight of 373.32 g/mol. Its IUPAC name is 5-amino-N-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide
PubChem CID6498396
Molecular FormulaC17H13F2N5O3
Molecular Weight373.32 g/mol
Exact Mass373.10
IUPAC Name5-amino-N-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide
SMILESNc1c(C(=O)Nc2ccc(F)cc2F)nnn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H13F2N5O3/c18-9-1-3-12(11(19)7-9)21-17(25)15-16(20)24(23-22-15)10-2-4-13-14(8-10)27-6-5-26-13/h1-4,7-8H,5-6,20H2,(H,21,25)
InChIKeyRSOAPNNVCVQIBR-UHFFFAOYSA-N
XLogP2.15
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide
CID 39088966
N-(2,4-difluorophenyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 47160884
N-(2,4-difluorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-2-carboxamide
CID 109200752
5-amino-N-(2-fluorophenyl)-1-(3-methylphenyl)triazole-4-carboxamide
CID 4546892
N-(2,4-difluorophenyl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide
CID 7184924
N-(2,4-difluorophenyl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 110763750
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]triazole-4-carboxamide
CID 86971056
N-(2,4-difluorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide
CID 109246197
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-propan-2-yltriazole-4-carboxylic acid
CID 43154939
N-(2,4-difluorophenyl)-1-(4-fluorophenyl)-5-pyridin-3-yltriazole-4-carboxamide
CID 53125169
1-(3-fluoro-4-methylphenyl)-N-(4-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide
CID 7246369
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbothioamide
CID 53353124

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide?
The IUPAC name of 5-amino-N-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide (CID 6498396) is 5-amino-N-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-N-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide is Nc1c(C(=O)Nc2ccc(F)cc2F)nnn1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 5-amino-N-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide?
The InChIKey is RSOAPNNVCVQIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N5O3/c18-9-1-3-12(11(19)7-9)21-17(25)15-16(20)24(23-22-15)10-2-4-13-14(8-10)27-6-5-26-13/h1-4,7-8H,5-6,20H2,(H,21,25).
What are the key properties of 5-amino-N-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide?
5-amino-N-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide has a molecular weight of 373.32 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(2,4-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide is sourced from PubChem (CID 6498396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).