N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4H-1,3-benzodioxine-4-carboxamide

C15H18N4O3 — CID 46963583

IUPACN-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4H-1,3-benzodioxine-4-carboxamide
SMILESCc1nc(C)n(CCNC(=O)C2OCOc3ccccc32)n1
InChIInChI=1S/C15H18N4O3/c1-10-17-11(2)19(18-10)8-7-16-15(20)14-12-5-3-4-6-13(12)21-9-22-14/h3-6,14H,7-9H2,1-2H3,(H,16,20)
InChIKeyVTTHSSGNEYUYAT-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.12
Rot. Bonds4

About N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4H-1,3-benzodioxine-4-carboxamide

N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4H-1,3-benzodioxine-4-carboxamide (PubChem CID 46963583) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4H-1,3-benzodioxine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4H-1,3-benzodioxine-4-carboxamide
PubChem CID46963583
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC NameN-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4H-1,3-benzodioxine-4-carboxamide
SMILESCc1nc(C)n(CCNC(=O)C2OCOc3ccccc32)n1
InChIInChI=1S/C15H18N4O3/c1-10-17-11(2)19(18-10)8-7-16-15(20)14-12-5-3-4-6-13(12)21-9-22-14/h3-6,14H,7-9H2,1-2H3,(H,16,20)
InChIKeyVTTHSSGNEYUYAT-UHFFFAOYSA-N
XLogP1.12
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4H-1,3-benzodioxine-4-carboxamide?
The IUPAC name of N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4H-1,3-benzodioxine-4-carboxamide (CID 46963583) is N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4H-1,3-benzodioxine-4-carboxamide.
What is the SMILES notation for N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4H-1,3-benzodioxine-4-carboxamide?
The canonical SMILES for N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4H-1,3-benzodioxine-4-carboxamide is Cc1nc(C)n(CCNC(=O)C2OCOc3ccccc32)n1.
What is the InChIKey of N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4H-1,3-benzodioxine-4-carboxamide?
The InChIKey is VTTHSSGNEYUYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-10-17-11(2)19(18-10)8-7-16-15(20)14-12-5-3-4-6-13(12)21-9-22-14/h3-6,14H,7-9H2,1-2H3,(H,16,20).
What are the key properties of N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4H-1,3-benzodioxine-4-carboxamide?
N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4H-1,3-benzodioxine-4-carboxamide has a molecular weight of 302.33 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4H-1,3-benzodioxine-4-carboxamide is sourced from PubChem (CID 46963583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).