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

C12H14N4O3 — CID 115396620

IUPAC[4-ethyl-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol
SMILESCCn1c(CO)nnc1-c1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O3/c1-3-15-11(7-17)13-14-12(15)9-6-8(2)4-5-10(9)16(18)19/h4-6,17H,3,7H2,1-2H3
InChIKeyFRCVWOLWKDUNCB-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.67
Rot. Bonds4

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

[4-ethyl-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol (PubChem CID 115396620) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is [4-ethyl-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-ethyl-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol
PubChem CID115396620
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name[4-ethyl-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol
SMILESCCn1c(CO)nnc1-c1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O3/c1-3-15-11(7-17)13-14-12(15)9-6-8(2)4-5-10(9)16(18)19/h4-6,17H,3,7H2,1-2H3
InChIKeyFRCVWOLWKDUNCB-UHFFFAOYSA-N
XLogP1.67
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethyl-5-(5-fluoro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593504
[4-(2-methoxyethyl)-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115943926
[5-(2,5-dimethylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 113301734
[4-ethyl-5-(3-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593605
4-methyl-2-(4-methylphenyl)-1-nitrobenzene
CID 57163038
3-(bromomethyl)-5-(5-fluoro-2-nitrophenyl)-4-propyl-1,2,4-triazole
CID 115399708
[4-(2-methoxyethyl)-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol
CID 115395940
[5-(4-chloro-2-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 113301756
[5-(5-chloro-2-methylphenyl)-4-ethyl-1,2,4-triazol-3-yl]methanol
CID 82891450
3-(bromomethyl)-5-(2,5-difluoro-3-nitrophenyl)-4-ethyl-1,2,4-triazole
CID 107123845
[5-(3-methoxy-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 104785218
[5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanol
CID 133384683

Frequently Asked Questions

What is the IUPAC name of [4-ethyl-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-ethyl-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol (CID 115396620) is [4-ethyl-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-ethyl-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-ethyl-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol is CCn1c(CO)nnc1-c1cc(C)ccc1[N+](=O)[O-].
What is the InChIKey of [4-ethyl-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol?
The InChIKey is FRCVWOLWKDUNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-3-15-11(7-17)13-14-12(15)9-6-8(2)4-5-10(9)16(18)19/h4-6,17H,3,7H2,1-2H3.
What are the key properties of [4-ethyl-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol?
[4-ethyl-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol has a molecular weight of 262.27 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 115396620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).