N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-phenyltriazole-4-carboxamide

C19H18N4O3 — CID 43067824

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-phenyltriazole-4-carboxamide
SMILESCC(NC(=O)c1cn(-c2ccccc2)nn1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18N4O3/c1-13(14-7-8-17-18(11-14)26-10-9-25-17)20-19(24)16-12-23(22-21-16)15-5-3-2-4-6-15/h2-8,11-13H,9-10H2,1H3,(H,20,24)
InChIKeyTZHYVMIYCSXDPO-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.53
Rot. Bonds4

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-phenyltriazole-4-carboxamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-phenyltriazole-4-carboxamide (PubChem CID 43067824) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-phenyltriazole-4-carboxamide
PubChem CID43067824
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-phenyltriazole-4-carboxamide
SMILESCC(NC(=O)c1cn(-c2ccccc2)nn1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18N4O3/c1-13(14-7-8-17-18(11-14)26-10-9-25-17)20-19(24)16-12-23(22-21-16)15-5-3-2-4-6-15/h2-8,11-13H,9-10H2,1H3,(H,20,24)
InChIKeyTZHYVMIYCSXDPO-UHFFFAOYSA-N
XLogP2.53
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyridine-2-carboxamide
CID 18158025
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 18114880
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 39911913
N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]-1-phenyltriazole-4-carboxamide
CID 56914942
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(5-methyltetrazol-1-yl)benzamide
CID 46978390
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7534852
2-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 62787001
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylquinoline-4-carboxamide
CID 40811970
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]propanamide
CID 92866995
4-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]pentanoic acid
CID 119188578
methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxylate
CID 122241226
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(5-methyltetrazol-1-yl)benzamide;hydrochloride
CID 171667534

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-phenyltriazole-4-carboxamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-phenyltriazole-4-carboxamide (CID 43067824) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-phenyltriazole-4-carboxamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-phenyltriazole-4-carboxamide is CC(NC(=O)c1cn(-c2ccccc2)nn1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-phenyltriazole-4-carboxamide?
The InChIKey is TZHYVMIYCSXDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-13(14-7-8-17-18(11-14)26-10-9-25-17)20-19(24)16-12-23(22-21-16)15-5-3-2-4-6-15/h2-8,11-13H,9-10H2,1H3,(H,20,24).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-phenyltriazole-4-carboxamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-phenyltriazole-4-carboxamide has a molecular weight of 350.38 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-phenyltriazole-4-carboxamide is sourced from PubChem (CID 43067824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).