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

C19H17FN4O4 — CID 95104650

IUPAC1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-N-(3-fluoro-2-methylphenyl)triazole-4-carboxamide
SMILESCc1c(F)cccc1NC(=O)c1cn(C[C@H](O)c2ccc3c(c2)OCO3)nn1
InChIInChI=1S/C19H17FN4O4/c1-11-13(20)3-2-4-14(11)21-19(26)15-8-24(23-22-15)9-16(25)12-5-6-17-18(7-12)28-10-27-17/h2-8,16,25H,9-10H2,1H3,(H,21,26)/t16-/m0/s1
InChIKeyVEWQDFAIQIKFFS-INIZCTEOSA-N
MW384.37 g/mol
LogP2.44
Rot. Bonds5

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

1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-N-(3-fluoro-2-methylphenyl)triazole-4-carboxamide (PubChem CID 95104650) has the molecular formula C19H17FN4O4 and a molecular weight of 384.37 g/mol. Its IUPAC name is 1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-N-(3-fluoro-2-methylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-N-(3-fluoro-2-methylphenyl)triazole-4-carboxamide
PubChem CID95104650
Molecular FormulaC19H17FN4O4
Molecular Weight384.37 g/mol
Exact Mass384.12
IUPAC Name1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-N-(3-fluoro-2-methylphenyl)triazole-4-carboxamide
SMILESCc1c(F)cccc1NC(=O)c1cn(C[C@H](O)c2ccc3c(c2)OCO3)nn1
InChIInChI=1S/C19H17FN4O4/c1-11-13(20)3-2-4-14(11)21-19(26)15-8-24(23-22-15)9-16(25)12-5-6-17-18(7-12)28-10-27-17/h2-8,16,25H,9-10H2,1H3,(H,21,26)/t16-/m0/s1
InChIKeyVEWQDFAIQIKFFS-INIZCTEOSA-N
XLogP2.44
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-N-(4-methylphenyl)triazole-4-carboxamide
CID 53180147
N-(1,3-benzodioxol-5-yl)-1-benzyltriazole-4-carboxamide
CID 31699405
N-[(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2,3-dimethylphenyl)oxamide
CID 97414367
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2-methylsulfanylphenyl)oxamide
CID 71804371
N-(6-amino-1,3-benzodioxol-5-yl)-1-(3-methylbutyl)triazole-4-carboxamide;hydrochloride
CID 119618056
1-benzyl-N-(2,3-dimethylphenyl)triazole-4-carboxamide
CID 18146607
N-(2-bromo-4-fluorophenyl)-1-[2-hydroxy-2-(2-methoxyphenyl)ethyl]triazole-4-carboxamide
CID 71791944
N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]pyridine-2-carboxamide
CID 97106108
1-[2-(4-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxylic acid
CID 56771392
2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 6500810
N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3,4-difluorobenzamide
CID 97042754
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-difluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109329421

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-N-(3-fluoro-2-methylphenyl)triazole-4-carboxamide?
The IUPAC name of 1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-N-(3-fluoro-2-methylphenyl)triazole-4-carboxamide (CID 95104650) is 1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-N-(3-fluoro-2-methylphenyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-N-(3-fluoro-2-methylphenyl)triazole-4-carboxamide?
The canonical SMILES for 1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-N-(3-fluoro-2-methylphenyl)triazole-4-carboxamide is Cc1c(F)cccc1NC(=O)c1cn(C[C@H](O)c2ccc3c(c2)OCO3)nn1.
What is the InChIKey of 1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-N-(3-fluoro-2-methylphenyl)triazole-4-carboxamide?
The InChIKey is VEWQDFAIQIKFFS-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17FN4O4/c1-11-13(20)3-2-4-14(11)21-19(26)15-8-24(23-22-15)9-16(25)12-5-6-17-18(7-12)28-10-27-17/h2-8,16,25H,9-10H2,1H3,(H,21,26)/t16-/m0/s1.
What are the key properties of 1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-N-(3-fluoro-2-methylphenyl)triazole-4-carboxamide?
1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-N-(3-fluoro-2-methylphenyl)triazole-4-carboxamide has a molecular weight of 384.37 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-N-(3-fluoro-2-methylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 95104650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).