1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]triazole-4-carboxamide

C26H21N7O3 — CID 155968095

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)nnn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H21N7O3/c1-16-23(29-32-33(16)20-11-12-21-22(15-20)36-14-13-35-21)26(34)27-19-9-7-18(8-10-19)25-28-24(30-31-25)17-5-3-2-4-6-17/h2-12,15H,13-14H2,1H3,(H,27,34)(H,28,30,31)
InChIKeyZVEMJHXRDYGUFK-UHFFFAOYSA-N
MW479.50 g/mol
LogP4.05
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]triazole-4-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]triazole-4-carboxamide (PubChem CID 155968095) has the molecular formula C26H21N7O3 and a molecular weight of 479.50 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]triazole-4-carboxamide
PubChem CID155968095
Molecular FormulaC26H21N7O3
Molecular Weight479.50 g/mol
Exact Mass479.17
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)nnn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H21N7O3/c1-16-23(29-32-33(16)20-11-12-21-22(15-20)36-14-13-35-21)26(34)27-19-9-7-18(8-10-19)25-28-24(30-31-25)17-5-3-2-4-6-17/h2-12,15H,13-14H2,1H3,(H,27,34)(H,28,30,31)
InChIKeyZVEMJHXRDYGUFK-UHFFFAOYSA-N
XLogP4.05
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]triazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-1-(4-phenylphenyl)triazole-4-carboxamide
CID 155946723
2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]amino]-4-methylpentanoic acid
CID 119188117
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide
CID 119500291
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide
CID 119429865
2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119241633
N-[(1R)-1-(2-chlorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carboxamide
CID 95179714
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide;hydrochloride
CID 119429864
3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]-methylamino]-2-methylpropanoic acid
CID 119228012
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 18204542
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-piperidin-3-yltriazole-4-carboxamide
CID 119424625
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbothioamide
CID 53353124
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

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]triazole-4-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]triazole-4-carboxamide (CID 155968095) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]triazole-4-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]triazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)nnn1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]triazole-4-carboxamide?
The InChIKey is ZVEMJHXRDYGUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N7O3/c1-16-23(29-32-33(16)20-11-12-21-22(15-20)36-14-13-35-21)26(34)27-19-9-7-18(8-10-19)25-28-24(30-31-25)17-5-3-2-4-6-17/h2-12,15H,13-14H2,1H3,(H,27,34)(H,28,30,31).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]triazole-4-carboxamide?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]triazole-4-carboxamide has a molecular weight of 479.50 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 155968095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).