[4-(2-methoxyethyl)-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol

C13H16N4O4 — CID 115395940

IUPAC[4-(2-methoxyethyl)-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol
SMILESCOCCn1c(CO)nnc1-c1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O4/c1-9-4-3-5-10(12(9)17(19)20)13-15-14-11(8-18)16(13)6-7-21-2/h3-5,18H,6-8H2,1-2H3
InChIKeyKZKMPPOYUNCHGX-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.30
Rot. Bonds6

About [4-(2-methoxyethyl)-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol

[4-(2-methoxyethyl)-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol (PubChem CID 115395940) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is [4-(2-methoxyethyl)-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-(2-methoxyethyl)-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol
PubChem CID115395940
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name[4-(2-methoxyethyl)-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol
SMILESCOCCn1c(CO)nnc1-c1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O4/c1-9-4-3-5-10(12(9)17(19)20)13-15-14-11(8-18)16(13)6-7-21-2/h3-5,18H,6-8H2,1-2H3
InChIKeyKZKMPPOYUNCHGX-UHFFFAOYSA-N
XLogP1.30
TPSA103.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.30
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

[4-cyclopropyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol
CID 115396283
[5-(5-bromo-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
CID 115395966
[4-(2-methoxyethyl)-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115943926
3-(chloromethyl)-4-(2-methoxyethyl)-5-(2-methyl-5-nitrophenyl)-1,2,4-triazole
CID 115397454
[4-(2-methoxyethyl)-5-[2-(2-methylphenyl)ethyl]-1,2,4-triazol-3-yl]methanol
CID 115395928
[4-tert-butyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115944081
[4-ethyl-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol
CID 115396620
3-(chloromethyl)-5-(4-chloro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397524
3-(bromomethyl)-4-cyclopropyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazole
CID 115399185
[5-(4-chloro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
CID 115943948
3-(3-methyl-2-nitrophenyl)-4-propyl-1,2,4-triazole
CID 113301331
[5-(2-fluoro-3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 113301728

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyethyl)-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-(2-methoxyethyl)-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol (CID 115395940) is [4-(2-methoxyethyl)-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-(2-methoxyethyl)-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-(2-methoxyethyl)-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol is COCCn1c(CO)nnc1-c1cccc(C)c1[N+](=O)[O-].
What is the InChIKey of [4-(2-methoxyethyl)-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol?
The InChIKey is KZKMPPOYUNCHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-9-4-3-5-10(12(9)17(19)20)13-15-14-11(8-18)16(13)6-7-21-2/h3-5,18H,6-8H2,1-2H3.
What are the key properties of [4-(2-methoxyethyl)-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol?
[4-(2-methoxyethyl)-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol has a molecular weight of 292.30 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyethyl)-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 115395940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).