N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-phenyltriazole-4-carboxamide

C18H16N4O3 — CID 2811089

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-phenyltriazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)nc1C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H16N4O3/c1-12-17(21-22(20-12)14-5-3-2-4-6-14)18(23)19-13-7-8-15-16(11-13)25-10-9-24-15/h2-8,11H,9-10H2,1H3,(H,19,23)
InChIKeyCXWZGSGRBSOOPV-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.60
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-phenyltriazole-4-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-phenyltriazole-4-carboxamide (PubChem CID 2811089) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-phenyltriazole-4-carboxamide
PubChem CID2811089
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-phenyltriazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)nc1C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H16N4O3/c1-12-17(21-22(20-12)14-5-3-2-4-6-14)18(23)19-13-7-8-15-16(11-13)25-10-9-24-15/h2-8,11H,9-10H2,1H3,(H,19,23)
InChIKeyCXWZGSGRBSOOPV-UHFFFAOYSA-N
XLogP2.60
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-phenyltriazole-4-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-phenyltriazole-4-carboxamide (CID 2811089) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-phenyltriazole-4-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-phenyltriazole-4-carboxamide is Cc1nn(-c2ccccc2)nc1C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-phenyltriazole-4-carboxamide?
The InChIKey is CXWZGSGRBSOOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-12-17(21-22(20-12)14-5-3-2-4-6-14)18(23)19-13-7-8-15-16(11-13)25-10-9-24-15/h2-8,11H,9-10H2,1H3,(H,19,23).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-phenyltriazole-4-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-phenyltriazole-4-carboxamide has a molecular weight of 336.35 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-phenyltriazole-4-carboxamide is sourced from PubChem (CID 2811089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).