N-(1,3-benzodioxol-5-yl)-4-(1,2,4-triazol-1-yl)benzamide

C16H12N4O3 — CID 22108068

IUPACN-(1,3-benzodioxol-5-yl)-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C16H12N4O3/c21-16(19-12-3-6-14-15(7-12)23-10-22-14)11-1-4-13(5-2-11)20-9-17-8-18-20/h1-9H,10H2,(H,19,21)
InChIKeyMEZLFMDYNJGOET-UHFFFAOYSA-N
MW308.30 g/mol
LogP2.25
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-4-(1,2,4-triazol-1-yl)benzamide

N-(1,3-benzodioxol-5-yl)-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 22108068) has the molecular formula C16H12N4O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID22108068
Molecular FormulaC16H12N4O3
Molecular Weight308.30 g/mol
Exact Mass308.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C16H12N4O3/c21-16(19-12-3-6-14-15(7-12)23-10-22-14)11-1-4-13(5-2-11)20-9-17-8-18-20/h1-9H,10H2,(H,19,21)
InChIKeyMEZLFMDYNJGOET-UHFFFAOYSA-N
XLogP2.25
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(1,2,4-triazol-1-yl)benzamide
CID 51278851
N-(1,3-benzodioxol-5-yl)-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide
CID 46487660
N-(1,3-benzodioxol-5-yl)-4-(2-methylpropanoylamino)benzamide
CID 970946
N-(1,3-benzodioxol-5-yl)-2-methylpyrazole-3-carboxamide
CID 6470985
1-N-(1,3-benzodioxol-5-yl)-4-N-(5-methyl-1,2-oxazol-3-yl)benzene-1,4-dicarboxamide
CID 109050216
N-(1,3-benzodioxol-5-yl)-1,3-benzoxazole-5-carboxamide
CID 110388239
4-(methylsulfonylmethyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 37121988
1-(1,3-benzodioxol-5-yl)-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 47034646
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrrol-1-ylbenzamide
CID 27649854
N-(1,3-benzodioxol-5-yl)-3,5-dibromobenzamide
CID 107980044
2-chloro-N-[4-(1,2,4-triazol-1-yl)phenyl]pyridine-4-carboxamide
CID 30765929
N-(1,3-benzodioxol-5-yl)-4-[(4-chloropyrazol-1-yl)methyl]benzamide
CID 35322937

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(1,2,4-triazol-1-yl)benzamide (CID 22108068) is N-(1,3-benzodioxol-5-yl)-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-(1,2,4-triazol-1-yl)benzamide is O=C(Nc1ccc2c(c1)OCO2)c1ccc(-n2cncn2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is MEZLFMDYNJGOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3/c21-16(19-12-3-6-14-15(7-12)23-10-22-14)11-1-4-13(5-2-11)20-9-17-8-18-20/h1-9H,10H2,(H,19,21).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-(1,2,4-triazol-1-yl)benzamide?
N-(1,3-benzodioxol-5-yl)-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 308.30 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 22108068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).