2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,5-dimethyl-1,2,4-triazol-3-yl)acetamide

C14H15ClN4O3 — CID 154738725

IUPAC2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,5-dimethyl-1,2,4-triazol-3-yl)acetamide
SMILESCc1nc(NC(=O)Cc2cc(Cl)c3c(c2)OCCO3)n(C)n1
InChIInChI=1S/C14H15ClN4O3/c1-8-16-14(19(2)18-8)17-12(20)7-9-5-10(15)13-11(6-9)21-3-4-22-13/h5-6H,3-4,7H2,1-2H3,(H,16,17,18,20)
InChIKeyYSOFCHRCLBHCGW-UHFFFAOYSA-N
MW322.75 g/mol
LogP1.73
Rot. Bonds3

About 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,5-dimethyl-1,2,4-triazol-3-yl)acetamide

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,5-dimethyl-1,2,4-triazol-3-yl)acetamide (PubChem CID 154738725) has the molecular formula C14H15ClN4O3 and a molecular weight of 322.75 g/mol. Its IUPAC name is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,5-dimethyl-1,2,4-triazol-3-yl)acetamide.

Molecular Properties

Compound Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,5-dimethyl-1,2,4-triazol-3-yl)acetamide
PubChem CID154738725
Molecular FormulaC14H15ClN4O3
Molecular Weight322.75 g/mol
Exact Mass322.08
IUPAC Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,5-dimethyl-1,2,4-triazol-3-yl)acetamide
SMILESCc1nc(NC(=O)Cc2cc(Cl)c3c(c2)OCCO3)n(C)n1
InChIInChI=1S/C14H15ClN4O3/c1-8-16-14(19(2)18-8)17-12(20)7-9-5-10(15)13-11(6-9)21-3-4-22-13/h5-6H,3-4,7H2,1-2H3,(H,16,17,18,20)
InChIKeyYSOFCHRCLBHCGW-UHFFFAOYSA-N
XLogP1.73
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate
CID 55480759
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 17406849
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylphenyl)acetamide
CID 51276762
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 60519291
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-propylpyrazol-3-yl)acetamide
CID 38994894
N-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-(4-hydroxyphenyl)acetamide
CID 86789676
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide
CID 46976241
N-(2-acetamidoethyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 31947484
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 92752487
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 51276808
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]acetamide
CID 18121560
N-[4-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]phenyl]-3-(2,5-dioxoimidazolidin-1-yl)propanamide
CID 55964678

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,5-dimethyl-1,2,4-triazol-3-yl)acetamide?
The IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,5-dimethyl-1,2,4-triazol-3-yl)acetamide (CID 154738725) is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,5-dimethyl-1,2,4-triazol-3-yl)acetamide.
What is the SMILES notation for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,5-dimethyl-1,2,4-triazol-3-yl)acetamide?
The canonical SMILES for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,5-dimethyl-1,2,4-triazol-3-yl)acetamide is Cc1nc(NC(=O)Cc2cc(Cl)c3c(c2)OCCO3)n(C)n1.
What is the InChIKey of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,5-dimethyl-1,2,4-triazol-3-yl)acetamide?
The InChIKey is YSOFCHRCLBHCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O3/c1-8-16-14(19(2)18-8)17-12(20)7-9-5-10(15)13-11(6-9)21-3-4-22-13/h5-6H,3-4,7H2,1-2H3,(H,16,17,18,20).
What are the key properties of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,5-dimethyl-1,2,4-triazol-3-yl)acetamide?
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,5-dimethyl-1,2,4-triazol-3-yl)acetamide has a molecular weight of 322.75 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,5-dimethyl-1,2,4-triazol-3-yl)acetamide is sourced from PubChem (CID 154738725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).