3-[2-(1,3-benzodioxol-5-yl)-5-[hydroxy(phenyl)methyl]-1,2,4-triazol-3-yl]propanamide

C19H18N4O4 — CID 72866989

IUPAC3-[2-(1,3-benzodioxol-5-yl)-5-[hydroxy(phenyl)methyl]-1,2,4-triazol-3-yl]propanamide
SMILESNC(=O)CCc1nc(C(O)c2ccccc2)nn1-c1ccc2c(c1)OCO2
InChIInChI=1S/C19H18N4O4/c20-16(24)8-9-17-21-19(18(25)12-4-2-1-3-5-12)22-23(17)13-6-7-14-15(10-13)27-11-26-14/h1-7,10,18,25H,8-9,11H2,(H2,20,24)
InChIKeyJQWXOYVXZCNKQA-UHFFFAOYSA-N
MW366.38 g/mol
LogP1.50
Rot. Bonds6

About 3-[2-(1,3-benzodioxol-5-yl)-5-[hydroxy(phenyl)methyl]-1,2,4-triazol-3-yl]propanamide

3-[2-(1,3-benzodioxol-5-yl)-5-[hydroxy(phenyl)methyl]-1,2,4-triazol-3-yl]propanamide (PubChem CID 72866989) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-yl)-5-[hydroxy(phenyl)methyl]-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[2-(1,3-benzodioxol-5-yl)-5-[hydroxy(phenyl)methyl]-1,2,4-triazol-3-yl]propanamide
PubChem CID72866989
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name3-[2-(1,3-benzodioxol-5-yl)-5-[hydroxy(phenyl)methyl]-1,2,4-triazol-3-yl]propanamide
SMILESNC(=O)CCc1nc(C(O)c2ccccc2)nn1-c1ccc2c(c1)OCO2
InChIInChI=1S/C19H18N4O4/c20-16(24)8-9-17-21-19(18(25)12-4-2-1-3-5-12)22-23(17)13-6-7-14-15(10-13)27-11-26-14/h1-7,10,18,25H,8-9,11H2,(H2,20,24)
InChIKeyJQWXOYVXZCNKQA-UHFFFAOYSA-N
XLogP1.50
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[2-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 50969979
2-[5-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]-1-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]acetamide
CID 133125692
N-[3-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 131915645
2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 1175704
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-[(R)-ethylsulfinyl]ethyl]-3-propan-2-yl-1,2,4-triazole
CID 95126053
4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-hydroxyethyl)-1,2,4-triazol-3-yl]benzamide
CID 72882531
1-(1,3-benzodioxol-5-yl)-5-phenyltriazole-4-carboxylic acid
CID 56768649
1-(1,3-benzodioxol-5-yl)-5-(2-imidazol-1-ylethyl)-3-(2-phenylethyl)-1,2,4-triazole
CID 50956326
1-(1,3-benzodioxol-5-yl)-4-oxocinnoline-3-carboxylic acid
CID 71821437
2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(6-methyl-2-pyridinyl)acetamide
CID 1175668
1-[2-(1,3-benzodioxol-5-yl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide
CID 72842562
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1-phenylbenzimidazol-2-yl)propanamide
CID 55524175

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)-5-[hydroxy(phenyl)methyl]-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)-5-[hydroxy(phenyl)methyl]-1,2,4-triazol-3-yl]propanamide (CID 72866989) is 3-[2-(1,3-benzodioxol-5-yl)-5-[hydroxy(phenyl)methyl]-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-yl)-5-[hydroxy(phenyl)methyl]-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[2-(1,3-benzodioxol-5-yl)-5-[hydroxy(phenyl)methyl]-1,2,4-triazol-3-yl]propanamide is NC(=O)CCc1nc(C(O)c2ccccc2)nn1-c1ccc2c(c1)OCO2.
What is the InChIKey of 3-[2-(1,3-benzodioxol-5-yl)-5-[hydroxy(phenyl)methyl]-1,2,4-triazol-3-yl]propanamide?
The InChIKey is JQWXOYVXZCNKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4/c20-16(24)8-9-17-21-19(18(25)12-4-2-1-3-5-12)22-23(17)13-6-7-14-15(10-13)27-11-26-14/h1-7,10,18,25H,8-9,11H2,(H2,20,24).
What are the key properties of 3-[2-(1,3-benzodioxol-5-yl)-5-[hydroxy(phenyl)methyl]-1,2,4-triazol-3-yl]propanamide?
3-[2-(1,3-benzodioxol-5-yl)-5-[hydroxy(phenyl)methyl]-1,2,4-triazol-3-yl]propanamide has a molecular weight of 366.38 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzodioxol-5-yl)-5-[hydroxy(phenyl)methyl]-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 72866989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).