[5-(methoxymethyl)-1-(3-nitrophenyl)triazol-4-yl]methanol

C11H12N4O4 — CID 82200083

IUPAC[5-(methoxymethyl)-1-(3-nitrophenyl)triazol-4-yl]methanol
SMILESCOCc1c(CO)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N4O4/c1-19-7-11-10(6-16)12-13-14(11)8-3-2-4-9(5-8)15(17)18/h2-5,16H,6-7H2,1H3
InChIKeyHKQXQSLMLSEWBD-UHFFFAOYSA-N
MW264.24 g/mol
LogP0.81
Rot. Bonds5

About [5-(methoxymethyl)-1-(3-nitrophenyl)triazol-4-yl]methanol

[5-(methoxymethyl)-1-(3-nitrophenyl)triazol-4-yl]methanol (PubChem CID 82200083) has the molecular formula C11H12N4O4 and a molecular weight of 264.24 g/mol. Its IUPAC name is [5-(methoxymethyl)-1-(3-nitrophenyl)triazol-4-yl]methanol.

Molecular Properties

Compound Name[5-(methoxymethyl)-1-(3-nitrophenyl)triazol-4-yl]methanol
PubChem CID82200083
Molecular FormulaC11H12N4O4
Molecular Weight264.24 g/mol
Exact Mass264.09
IUPAC Name[5-(methoxymethyl)-1-(3-nitrophenyl)triazol-4-yl]methanol
SMILESCOCc1c(CO)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N4O4/c1-19-7-11-10(6-16)12-13-14(11)8-3-2-4-9(5-8)15(17)18/h2-5,16H,6-7H2,1H3
InChIKeyHKQXQSLMLSEWBD-UHFFFAOYSA-N
XLogP0.81
TPSA103.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-bis(2-methoxyethyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55523547
5-butyl-1-(3-nitrophenyl)triazole-4-carboxylic acid
CID 82201056
[5-ethyl-1-(4-methoxy-3-nitrophenyl)triazol-4-yl]methanol
CID 82197388
[5-cyclopropyl-1-(3-nitrophenyl)triazol-4-yl]methanamine
CID 82200099
1-(3-nitrophenyl)-5-(trifluoromethyl)triazole-4-carbaldehyde
CID 82200088
1-(3-nitrophenyl)-5-propan-2-yltriazole-4-carbaldehyde
CID 82200045
N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 134002140
5-benzyl-1-(3-nitrophenyl)triazole-4-carbonitrile
CID 82200076
[1-(3-fluorophenyl)-5-(phenoxymethyl)triazol-4-yl]methanol
CID 82197074
[1-(2-methoxy-5-nitrophenyl)-5-methyltriazol-4-yl]methanol
CID 82197517
[5-(2-fluorophenyl)-1-(3-nitrophenyl)triazol-4-yl]methanamine
CID 94939829
5-(methoxymethyl)-1-(3-methylphenyl)triazole-4-carbaldehyde
CID 82198022

Frequently Asked Questions

What is the IUPAC name of [5-(methoxymethyl)-1-(3-nitrophenyl)triazol-4-yl]methanol?
The IUPAC name of [5-(methoxymethyl)-1-(3-nitrophenyl)triazol-4-yl]methanol (CID 82200083) is [5-(methoxymethyl)-1-(3-nitrophenyl)triazol-4-yl]methanol.
What is the SMILES notation for [5-(methoxymethyl)-1-(3-nitrophenyl)triazol-4-yl]methanol?
The canonical SMILES for [5-(methoxymethyl)-1-(3-nitrophenyl)triazol-4-yl]methanol is COCc1c(CO)nnn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [5-(methoxymethyl)-1-(3-nitrophenyl)triazol-4-yl]methanol?
The InChIKey is HKQXQSLMLSEWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4/c1-19-7-11-10(6-16)12-13-14(11)8-3-2-4-9(5-8)15(17)18/h2-5,16H,6-7H2,1H3.
What are the key properties of [5-(methoxymethyl)-1-(3-nitrophenyl)triazol-4-yl]methanol?
[5-(methoxymethyl)-1-(3-nitrophenyl)triazol-4-yl]methanol has a molecular weight of 264.24 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(methoxymethyl)-1-(3-nitrophenyl)triazol-4-yl]methanol is sourced from PubChem (CID 82200083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).