N-[[2-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]benzamide

C20H18N4O3 — CID 50969979

IUPACN-[[2-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESO=C(NCc1nc(C2CC2)nn1-c1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C20H18N4O3/c25-20(14-4-2-1-3-5-14)21-11-18-22-19(13-6-7-13)23-24(18)15-8-9-16-17(10-15)27-12-26-16/h1-5,8-10,13H,6-7,11-12H2,(H,21,25)
InChIKeyKWRLVVIMQLTZTI-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.80
Rot. Bonds5

About N-[[2-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]benzamide

N-[[2-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 50969979) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is N-[[2-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[2-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID50969979
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC NameN-[[2-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESO=C(NCc1nc(C2CC2)nn1-c1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C20H18N4O3/c25-20(14-4-2-1-3-5-14)21-11-18-22-19(13-6-7-13)23-24(18)15-8-9-16-17(10-15)27-12-26-16/h1-5,8-10,13H,6-7,11-12H2,(H,21,25)
InChIKeyKWRLVVIMQLTZTI-UHFFFAOYSA-N
XLogP2.80
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[2-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]benzamide with MolForge

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Related Compounds

3-[[5-cyclopentyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea
CID 72855139
1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-5-[(1R)-1-ethylsulfonylethyl]-1,2,4-triazole
CID 95137669
(2S)-2-[[2-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]-4-propan-2-ylmorpholine
CID 95125634
N-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 113081769
N-(1,3-benzodioxol-5-ylmethyl)-5-cyclopropyl-1-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 110372699
(3S)-3-[[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide
CID 95137977
N-[[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 66689329
3-[2-(1,3-benzodioxol-5-yl)-5-[hydroxy(phenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 72866989
N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 18565618
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-phenylbenzene-1,4-dicarboxamide
CID 109047465
4-N-(1,3-benzodioxol-5-yl)-1-N-benzylbenzene-1,4-dicarboxamide
CID 109046758
N-[(6-cyclopropylpyrimidin-4-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 122263824

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of N-[[2-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 50969979) is N-[[2-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for N-[[2-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for N-[[2-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]benzamide is O=C(NCc1nc(C2CC2)nn1-c1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of N-[[2-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is KWRLVVIMQLTZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c25-20(14-4-2-1-3-5-14)21-11-18-22-19(13-6-7-13)23-24(18)15-8-9-16-17(10-15)27-12-26-16/h1-5,8-10,13H,6-7,11-12H2,(H,21,25).
What are the key properties of N-[[2-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]benzamide?
N-[[2-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 362.39 g/mol, XLogP of 2.80, 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)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 50969979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).