N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(1,2,4-triazol-1-yl)benzamide

C17H13ClN4O3 — CID 51278851

IUPACN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(Nc1cc2c(cc1Cl)OCCO2)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C17H13ClN4O3/c18-13-7-15-16(25-6-5-24-15)8-14(13)21-17(23)11-1-3-12(4-2-11)22-10-19-9-20-22/h1-4,7-10H,5-6H2,(H,21,23)
InChIKeyTVMUJXQUIBCDGT-UHFFFAOYSA-N
MW356.77 g/mol
LogP2.94
Rot. Bonds3

About N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(1,2,4-triazol-1-yl)benzamide

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 51278851) has the molecular formula C17H13ClN4O3 and a molecular weight of 356.77 g/mol. Its IUPAC name is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID51278851
Molecular FormulaC17H13ClN4O3
Molecular Weight356.77 g/mol
Exact Mass356.07
IUPAC NameN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(Nc1cc2c(cc1Cl)OCCO2)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C17H13ClN4O3/c18-13-7-15-16(25-6-5-24-15)8-14(13)21-17(23)11-1-3-12(4-2-11)22-10-19-9-20-22/h1-4,7-10H,5-6H2,(H,21,23)
InChIKeyTVMUJXQUIBCDGT-UHFFFAOYSA-N
XLogP2.94
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(1,2,4-triazol-1-yl)benzamide (CID 51278851) is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(1,2,4-triazol-1-yl)benzamide is O=C(Nc1cc2c(cc1Cl)OCCO2)c1ccc(-n2cncn2)cc1.
What is the InChIKey of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is TVMUJXQUIBCDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O3/c18-13-7-15-16(25-6-5-24-15)8-14(13)21-17(23)11-1-3-12(4-2-11)22-10-19-9-20-22/h1-4,7-10H,5-6H2,(H,21,23).
What are the key properties of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(1,2,4-triazol-1-yl)benzamide?
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 356.77 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 51278851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).