N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide

C17H22N4O4 — CID 56902904

IUPACN-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cn(CC3CCCO3)nn2)cc1O
InChIInChI=1S/C17H22N4O4/c1-24-16-5-4-12(9-15(16)22)6-7-18-17(23)14-11-21(20-19-14)10-13-3-2-8-25-13/h4-5,9,11,13,22H,2-3,6-8,10H2,1H3,(H,18,23)
InChIKeyHFFVRAPHRQTPLX-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.14
Rot. Bonds7

About N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide

N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide (PubChem CID 56902904) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide
PubChem CID56902904
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC NameN-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cn(CC3CCCO3)nn2)cc1O
InChIInChI=1S/C17H22N4O4/c1-24-16-5-4-12(9-15(16)22)6-7-18-17(23)14-11-21(20-19-14)10-13-3-2-8-25-13/h4-5,9,11,13,22H,2-3,6-8,10H2,1H3,(H,18,23)
InChIKeyHFFVRAPHRQTPLX-UHFFFAOYSA-N
XLogP1.14
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2-methoxynaphthalen-1-yl)methyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide
CID 45207828
methyl 1-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxylate
CID 129414230
N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 25384668
1-[[(2S)-oxolan-2-yl]methyl]-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]triazole-4-carboxamide
CID 95726876
1-[(4-methoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 7442981
N-[(4-morpholin-4-ylphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 42101548
2-N-[2-(4-methoxyphenyl)ethyl]-6-N-(oxolan-2-ylmethyl)pyridine-2,6-dicarboxamide
CID 109096161
N-[2-(4-methoxyphenyl)ethyl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide
CID 51561653
N-[2-(4-methoxy-3-methylphenyl)ethyl]oxolane-2-carboxamide
CID 110787404
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 6621042
N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide
CID 45236383
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(naphthalen-1-ylmethyl)triazole-4-carboxamide
CID 42358241

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide?
The IUPAC name of N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide (CID 56902904) is N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide is COc1ccc(CCNC(=O)c2cn(CC3CCCO3)nn2)cc1O.
What is the InChIKey of N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide?
The InChIKey is HFFVRAPHRQTPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-24-16-5-4-12(9-15(16)22)6-7-18-17(23)14-11-21(20-19-14)10-13-3-2-8-25-13/h4-5,9,11,13,22H,2-3,6-8,10H2,1H3,(H,18,23).
What are the key properties of N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide?
N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide has a molecular weight of 346.39 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 56902904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).