N-(4-hydroxy-3,5-dimethylphenyl)-1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxamide

C16H20N4O3 — CID 137205460

IUPACN-(4-hydroxy-3,5-dimethylphenyl)-1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxamide
SMILESCc1cc(NC(=O)c2cn(CC3(C)COC3)nn2)cc(C)c1O
InChIInChI=1S/C16H20N4O3/c1-10-4-12(5-11(2)14(10)21)17-15(22)13-6-20(19-18-13)7-16(3)8-23-9-16/h4-6,21H,7-9H2,1-3H3,(H,17,22)
InChIKeyGZUQSTRMDXUANV-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.89
Rot. Bonds4

About N-(4-hydroxy-3,5-dimethylphenyl)-1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxamide

N-(4-hydroxy-3,5-dimethylphenyl)-1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxamide (PubChem CID 137205460) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is N-(4-hydroxy-3,5-dimethylphenyl)-1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxy-3,5-dimethylphenyl)-1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxamide
PubChem CID137205460
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC NameN-(4-hydroxy-3,5-dimethylphenyl)-1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxamide
SMILESCc1cc(NC(=O)c2cn(CC3(C)COC3)nn2)cc(C)c1O
InChIInChI=1S/C16H20N4O3/c1-10-4-12(5-11(2)14(10)21)17-15(22)13-6-20(19-18-13)7-16(3)8-23-9-16/h4-6,21H,7-9H2,1-3H3,(H,17,22)
InChIKeyGZUQSTRMDXUANV-UHFFFAOYSA-N
XLogP1.89
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-3,5-dimethylphenyl)-1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxamide?
The IUPAC name of N-(4-hydroxy-3,5-dimethylphenyl)-1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxamide (CID 137205460) is N-(4-hydroxy-3,5-dimethylphenyl)-1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxamide.
What is the SMILES notation for N-(4-hydroxy-3,5-dimethylphenyl)-1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxamide?
The canonical SMILES for N-(4-hydroxy-3,5-dimethylphenyl)-1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxamide is Cc1cc(NC(=O)c2cn(CC3(C)COC3)nn2)cc(C)c1O.
What is the InChIKey of N-(4-hydroxy-3,5-dimethylphenyl)-1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxamide?
The InChIKey is GZUQSTRMDXUANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-10-4-12(5-11(2)14(10)21)17-15(22)13-6-20(19-18-13)7-16(3)8-23-9-16/h4-6,21H,7-9H2,1-3H3,(H,17,22).
What are the key properties of N-(4-hydroxy-3,5-dimethylphenyl)-1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxamide?
N-(4-hydroxy-3,5-dimethylphenyl)-1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxamide has a molecular weight of 316.36 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-3,5-dimethylphenyl)-1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 137205460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).