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

C19H18N4O4 — CID 53180147

IUPAC1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-N-(4-methylphenyl)triazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2cn(CC(O)c3ccc4c(c3)OCO4)nn2)cc1
InChIInChI=1S/C19H18N4O4/c1-12-2-5-14(6-3-12)20-19(25)15-9-23(22-21-15)10-16(24)13-4-7-17-18(8-13)27-11-26-17/h2-9,16,24H,10-11H2,1H3,(H,20,25)
InChIKeyMEWMGPIXYNJWPE-UHFFFAOYSA-N
MW366.38 g/mol
LogP2.30
Rot. Bonds5

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

1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-N-(4-methylphenyl)triazole-4-carboxamide (PubChem CID 53180147) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-N-(4-methylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-N-(4-methylphenyl)triazole-4-carboxamide
PubChem CID53180147
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-N-(4-methylphenyl)triazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2cn(CC(O)c3ccc4c(c3)OCO4)nn2)cc1
InChIInChI=1S/C19H18N4O4/c1-12-2-5-14(6-3-12)20-19(25)15-9-23(22-21-15)10-16(24)13-4-7-17-18(8-13)27-11-26-17/h2-9,16,24H,10-11H2,1H3,(H,20,25)
InChIKeyMEWMGPIXYNJWPE-UHFFFAOYSA-N
XLogP2.30
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-N-(3-fluoro-2-methylphenyl)triazole-4-carboxamide
CID 95104650
N-(1,3-benzodioxol-5-yl)-1-benzyltriazole-4-carboxamide
CID 31699405
3-(1,3-benzodioxol-5-yl)-3-(6-chloroimidazo[1,2-a]pyridin-3-yl)-N-(4-methylphenyl)propanamide
CID 3354919
methyl 1-[2-hydroxy-2-(3-methylphenyl)ethyl]triazole-4-carboxylate
CID 56771380
N'-(4-acetamidophenyl)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]oxamide
CID 121132642
N-(1,3-benzodioxol-5-yl)-5-[(4-methylphenyl)methylamino]pyridine-2-carboxamide
CID 109188826
methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylphenyl)carbamothioylamino]propanoate
CID 7085105
1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-4-methylpyridin-2-one
CID 62963594
2-[[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 8588508
3-(1,3-benzodioxol-5-yl)-1-ethyl-N-(4-methylphenyl)pyrazole-5-carboxamide
CID 46105428
(6S)-6-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
CID 99758552
N-(1,3-benzodioxol-5-yl)-5-methyl-1,2-oxazole-3-carboxamide
CID 4078365

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-N-(4-methylphenyl)triazole-4-carboxamide?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-N-(4-methylphenyl)triazole-4-carboxamide (CID 53180147) is 1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-N-(4-methylphenyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-N-(4-methylphenyl)triazole-4-carboxamide?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-N-(4-methylphenyl)triazole-4-carboxamide is Cc1ccc(NC(=O)c2cn(CC(O)c3ccc4c(c3)OCO4)nn2)cc1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-N-(4-methylphenyl)triazole-4-carboxamide?
The InChIKey is MEWMGPIXYNJWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-12-2-5-14(6-3-12)20-19(25)15-9-23(22-21-15)10-16(24)13-4-7-17-18(8-13)27-11-26-17/h2-9,16,24H,10-11H2,1H3,(H,20,25).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-N-(4-methylphenyl)triazole-4-carboxamide?
1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-N-(4-methylphenyl)triazole-4-carboxamide has a molecular weight of 366.38 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-N-(4-methylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 53180147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).