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

C12H14N4O4 — CID 82197388

IUPAC[5-ethyl-1-(4-methoxy-3-nitrophenyl)triazol-4-yl]methanol
SMILESCCc1c(CO)nnn1-c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N4O4/c1-3-10-9(7-17)13-14-15(10)8-4-5-12(20-2)11(6-8)16(18)19/h4-6,17H,3,7H2,1-2H3
InChIKeyNNIORZUWQYLVFW-UHFFFAOYSA-N
MW278.27 g/mol
LogP1.24
Rot. Bonds5

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

[5-ethyl-1-(4-methoxy-3-nitrophenyl)triazol-4-yl]methanol (PubChem CID 82197388) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is [5-ethyl-1-(4-methoxy-3-nitrophenyl)triazol-4-yl]methanol.

Molecular Properties

Compound Name[5-ethyl-1-(4-methoxy-3-nitrophenyl)triazol-4-yl]methanol
PubChem CID82197388
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name[5-ethyl-1-(4-methoxy-3-nitrophenyl)triazol-4-yl]methanol
SMILESCCc1c(CO)nnn1-c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N4O4/c1-3-10-9(7-17)13-14-15(10)8-4-5-12(20-2)11(6-8)16(18)19/h4-6,17H,3,7H2,1-2H3
InChIKeyNNIORZUWQYLVFW-UHFFFAOYSA-N
XLogP1.24
TPSA103.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 51.24
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

5-ethyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carboxylic acid
CID 82200978
[1-(4-methoxy-3-nitrophenyl)-5-(2-methylpropyl)triazol-4-yl]methanamine
CID 82197419
1-(4-methoxy-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde
CID 82197393
1-(4-methoxy-3-nitrophenyl)-5-methyltriazole-4-carbonitrile
CID 82197386
5-ethyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid
CID 43381113
5-cyclopropyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carbonitrile
CID 82197402
[5-(methoxymethyl)-1-(3-nitrophenyl)triazol-4-yl]methanol
CID 82200083
1-(4-methoxy-3-nitrophenyl)-5-propan-2-yltriazole-4-carbonitrile
CID 82197397
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyltriazol-4-yl]methanol
CID 56686712
[1-(2-methoxy-5-nitrophenyl)-5-methyltriazol-4-yl]methanol
CID 82197517
[5-ethyl-1-(4-propan-2-ylphenyl)triazol-4-yl]methanol
CID 82197597
5-ethyl-1-(2-methoxy-5-nitrophenyl)triazole-4-carboxylic acid
CID 43381116

Frequently Asked Questions

What is the IUPAC name of [5-ethyl-1-(4-methoxy-3-nitrophenyl)triazol-4-yl]methanol?
The IUPAC name of [5-ethyl-1-(4-methoxy-3-nitrophenyl)triazol-4-yl]methanol (CID 82197388) is [5-ethyl-1-(4-methoxy-3-nitrophenyl)triazol-4-yl]methanol.
What is the SMILES notation for [5-ethyl-1-(4-methoxy-3-nitrophenyl)triazol-4-yl]methanol?
The canonical SMILES for [5-ethyl-1-(4-methoxy-3-nitrophenyl)triazol-4-yl]methanol is CCc1c(CO)nnn1-c1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of [5-ethyl-1-(4-methoxy-3-nitrophenyl)triazol-4-yl]methanol?
The InChIKey is NNIORZUWQYLVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-3-10-9(7-17)13-14-15(10)8-4-5-12(20-2)11(6-8)16(18)19/h4-6,17H,3,7H2,1-2H3.
What are the key properties of [5-ethyl-1-(4-methoxy-3-nitrophenyl)triazol-4-yl]methanol?
[5-ethyl-1-(4-methoxy-3-nitrophenyl)triazol-4-yl]methanol has a molecular weight of 278.27 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethyl-1-(4-methoxy-3-nitrophenyl)triazol-4-yl]methanol is sourced from PubChem (CID 82197388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).