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

C10H10N4O3 — CID 62399938

IUPAC[1-(4-methyl-3-nitrophenyl)triazol-4-yl]methanol
SMILESCc1ccc(-n2cc(CO)nn2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10N4O3/c1-7-2-3-9(4-10(7)14(16)17)13-5-8(6-15)11-12-13/h2-5,15H,6H2,1H3
InChIKeyHBBIRPRQAILXOB-UHFFFAOYSA-N
MW234.22 g/mol
LogP0.98
Rot. Bonds3

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

[1-(4-methyl-3-nitrophenyl)triazol-4-yl]methanol (PubChem CID 62399938) has the molecular formula C10H10N4O3 and a molecular weight of 234.22 g/mol. Its IUPAC name is [1-(4-methyl-3-nitrophenyl)triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-(4-methyl-3-nitrophenyl)triazol-4-yl]methanol
PubChem CID62399938
Molecular FormulaC10H10N4O3
Molecular Weight234.22 g/mol
Exact Mass234.08
IUPAC Name[1-(4-methyl-3-nitrophenyl)triazol-4-yl]methanol
SMILESCc1ccc(-n2cc(CO)nn2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10N4O3/c1-7-2-3-9(4-10(7)14(16)17)13-5-8(6-15)11-12-13/h2-5,15H,6H2,1H3
InChIKeyHBBIRPRQAILXOB-UHFFFAOYSA-N
XLogP0.98
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 50.98
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-(bromomethyl)-1-(4-methyl-3-nitrophenyl)triazole
CID 62402098
2-[1-(4-methyl-3-nitrophenyl)triazol-4-yl]ethanamine
CID 116641573
[1-(2-methyl-4-nitrophenyl)triazol-4-yl]methanol
CID 62399567
2-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]ethanol
CID 82843995
N-[[1-(4-fluoro-3-nitrophenyl)triazol-4-yl]methyl]ethanamine
CID 66207104
2-methyl-N-[[1-(3-methyl-4-nitrophenyl)triazol-4-yl]methyl]propan-2-amine
CID 66204679
[1-(4-methoxy-3-methylphenyl)triazol-4-yl]methanol
CID 62399943
[1-(4-chloro-2-nitrophenyl)triazol-4-yl]methanol
CID 62400515
4-(bromomethyl)-1-(4-chloro-3-nitrophenyl)triazole
CID 62401161
[1-[3-(difluoromethoxy)-4-methylphenyl]triazol-4-yl]methanol
CID 130302323
4-(2-chloroethyl)-1-(4-chloro-3-nitrophenyl)triazole
CID 62401160
2-[1-(3,4-dimethylphenyl)triazol-4-yl]ethanol
CID 62399390

Frequently Asked Questions

What is the IUPAC name of [1-(4-methyl-3-nitrophenyl)triazol-4-yl]methanol?
The IUPAC name of [1-(4-methyl-3-nitrophenyl)triazol-4-yl]methanol (CID 62399938) is [1-(4-methyl-3-nitrophenyl)triazol-4-yl]methanol.
What is the SMILES notation for [1-(4-methyl-3-nitrophenyl)triazol-4-yl]methanol?
The canonical SMILES for [1-(4-methyl-3-nitrophenyl)triazol-4-yl]methanol is Cc1ccc(-n2cc(CO)nn2)cc1[N+](=O)[O-].
What is the InChIKey of [1-(4-methyl-3-nitrophenyl)triazol-4-yl]methanol?
The InChIKey is HBBIRPRQAILXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O3/c1-7-2-3-9(4-10(7)14(16)17)13-5-8(6-15)11-12-13/h2-5,15H,6H2,1H3.
What are the key properties of [1-(4-methyl-3-nitrophenyl)triazol-4-yl]methanol?
[1-(4-methyl-3-nitrophenyl)triazol-4-yl]methanol has a molecular weight of 234.22 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methyl-3-nitrophenyl)triazol-4-yl]methanol is sourced from PubChem (CID 62399938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).