N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenyl-1,2,4-triazole-3-carboxamide

C18H16N4O3 — CID 75437860

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenyl-1,2,4-triazole-3-carboxamide
SMILESO=C(NCCc1ccc2c(c1)OCO2)c1ncn(-c2ccccc2)n1
InChIInChI=1S/C18H16N4O3/c23-18(17-20-11-22(21-17)14-4-2-1-3-5-14)19-9-8-13-6-7-15-16(10-13)25-12-24-15/h1-7,10-11H,8-9,12H2,(H,19,23)
InChIKeyUGGQLXCVRBWGPH-UHFFFAOYSA-N
MW336.35 g/mol
LogP1.97
Rot. Bonds5

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenyl-1,2,4-triazole-3-carboxamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenyl-1,2,4-triazole-3-carboxamide (PubChem CID 75437860) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenyl-1,2,4-triazole-3-carboxamide
PubChem CID75437860
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenyl-1,2,4-triazole-3-carboxamide
SMILESO=C(NCCc1ccc2c(c1)OCO2)c1ncn(-c2ccccc2)n1
InChIInChI=1S/C18H16N4O3/c23-18(17-20-11-22(21-17)14-4-2-1-3-5-14)19-9-8-13-6-7-15-16(10-13)25-12-24-15/h1-7,10-11H,8-9,12H2,(H,19,23)
InChIKeyUGGQLXCVRBWGPH-UHFFFAOYSA-N
XLogP1.97
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18141204
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(2-methylpropanoylamino)-1-phenylpyrazole-3-carboxamide
CID 51998508
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzoylbenzamide
CID 17491004
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 39444927
N-[2-(1,3-benzodioxol-5-yl)ethyl]naphthalene-2-carboxamide
CID 18117805
N-(2-morpholin-4-ylethyl)-1-phenyl-1,2,4-triazole-3-carboxamide
CID 42692504
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,5-dimethylpyrazole-3-carboxamide
CID 78905048
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2,2-triphenylacetamide
CID 11774905
N-[2-(1,3-benzodioxol-5-yl)ethyl]pyridine-3-carboxamide
CID 861830
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide
CID 78893819
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzyl-1,3-thiazole-4-carboxamide
CID 38738978
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxo-1-phenylpyrrolidine-2-carboxamide
CID 110606566

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenyl-1,2,4-triazole-3-carboxamide (CID 75437860) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenyl-1,2,4-triazole-3-carboxamide is O=C(NCCc1ccc2c(c1)OCO2)c1ncn(-c2ccccc2)n1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenyl-1,2,4-triazole-3-carboxamide?
The InChIKey is UGGQLXCVRBWGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c23-18(17-20-11-22(21-17)14-4-2-1-3-5-14)19-9-8-13-6-7-15-16(10-13)25-12-24-15/h1-7,10-11H,8-9,12H2,(H,19,23).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenyl-1,2,4-triazole-3-carboxamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenyl-1,2,4-triazole-3-carboxamide has a molecular weight of 336.35 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 75437860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).