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

C14H16N4O3 — CID 64510640

IUPACN-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCc1nc(CN(C)C(=O)c2cccc3c2OCCO3)n[nH]1
InChIInChI=1S/C14H16N4O3/c1-9-15-12(17-16-9)8-18(2)14(19)10-4-3-5-11-13(10)21-7-6-20-11/h3-5H,6-8H2,1-2H3,(H,15,16,17)
InChIKeyXCKWSZWJBYBBEQ-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.16
Rot. Bonds3

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

N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 64510640) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID64510640
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC NameN-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCc1nc(CN(C)C(=O)c2cccc3c2OCCO3)n[nH]1
InChIInChI=1S/C14H16N4O3/c1-9-15-12(17-16-9)8-18(2)14(19)10-4-3-5-11-13(10)21-7-6-20-11/h3-5H,6-8H2,1-2H3,(H,15,16,17)
InChIKeyXCKWSZWJBYBBEQ-UHFFFAOYSA-N
XLogP1.16
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]benzoic acid
CID 64512373
2-chloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 64511177
3-chloro-N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 107097940
2-amino-3-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 64518342
N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 64510814
3-fluoro-N-methyl-2-(methylamino)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 64519493
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,2-dihydroacenaphthylene-5-carboxamide
CID 166218563
N-methyl-2-[2-(methylamino)ethyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 104547974
N-butyl-N-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 52773193
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-indole-3-carboxamide
CID 64512779
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,2-oxazole-5-carboxamide
CID 64510059
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]furan-3-carboxamide
CID 64510807

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 64510640) is N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is Cc1nc(CN(C)C(=O)c2cccc3c2OCCO3)n[nH]1.
What is the InChIKey of N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is XCKWSZWJBYBBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-9-15-12(17-16-9)8-18(2)14(19)10-4-3-5-11-13(10)21-7-6-20-11/h3-5H,6-8H2,1-2H3,(H,15,16,17).
What are the key properties of N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 288.31 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 64510640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).