N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-2-phenyltriazole-4-carboxamide

C19H18N4O3 — CID 8900193

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-2-phenyltriazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)nc1C(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H18N4O3/c1-13-18(22-23(21-13)15-6-3-2-4-7-15)19(24)20-14-8-9-16-17(12-14)26-11-5-10-25-16/h2-4,6-9,12H,5,10-11H2,1H3,(H,20,24)
InChIKeyNIPXGNXEFGKSJS-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.99
Rot. Bonds3

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-2-phenyltriazole-4-carboxamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-2-phenyltriazole-4-carboxamide (PubChem CID 8900193) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-2-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-2-phenyltriazole-4-carboxamide
PubChem CID8900193
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-2-phenyltriazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)nc1C(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H18N4O3/c1-13-18(22-23(21-13)15-6-3-2-4-7-15)19(24)20-14-8-9-16-17(12-14)26-11-5-10-25-16/h2-4,6-9,12H,5,10-11H2,1H3,(H,20,24)
InChIKeyNIPXGNXEFGKSJS-UHFFFAOYSA-N
XLogP2.99
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dichlorophenyl)-5-methyl-2-phenyltriazole-4-carboxamide
CID 26085730
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 18204542
N-[4-(carbamoylamino)phenyl]-5-methyl-2-phenyltriazole-4-carboxamide
CID 33151610
1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,5-dimethylpyrazole-4-carboxamide
CID 26313603
N-(4-acetylphenyl)-5-methyl-2-phenyltriazole-4-carboxamide
CID 8712853
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 55687997
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylsulfanylbenzamide
CID 42125647
4-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-3-carboxamide
CID 62080864
N-(1,3-benzodioxol-5-yl)-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide
CID 2540316
3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridine-2-carboxamide
CID 104740829
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate
CID 24527721
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-4-propoxypyrazole-3-carboxamide
CID 98393412

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-2-phenyltriazole-4-carboxamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-2-phenyltriazole-4-carboxamide (CID 8900193) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-2-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-2-phenyltriazole-4-carboxamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-2-phenyltriazole-4-carboxamide is Cc1nn(-c2ccccc2)nc1C(=O)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-2-phenyltriazole-4-carboxamide?
The InChIKey is NIPXGNXEFGKSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-13-18(22-23(21-13)15-6-3-2-4-7-15)19(24)20-14-8-9-16-17(12-14)26-11-5-10-25-16/h2-4,6-9,12H,5,10-11H2,1H3,(H,20,24).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-2-phenyltriazole-4-carboxamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-2-phenyltriazole-4-carboxamide has a molecular weight of 350.38 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-2-phenyltriazole-4-carboxamide is sourced from PubChem (CID 8900193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).