1-[(2-methyl-3-nitrophenyl)methyl]triazol-4-amine

C10H11N5O2 — CID 79542688

IUPAC1-[(2-methyl-3-nitrophenyl)methyl]triazol-4-amine
SMILESCc1c(Cn2cc(N)nn2)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H11N5O2/c1-7-8(3-2-4-9(7)15(16)17)5-14-6-10(11)12-13-14/h2-4,6H,5,11H2,1H3
InChIKeyHGVPRUHMFKNRAH-UHFFFAOYSA-N
MW233.23 g/mol
LogP1.13
Rot. Bonds3

About 1-[(2-methyl-3-nitrophenyl)methyl]triazol-4-amine

1-[(2-methyl-3-nitrophenyl)methyl]triazol-4-amine (PubChem CID 79542688) has the molecular formula C10H11N5O2 and a molecular weight of 233.23 g/mol. Its IUPAC name is 1-[(2-methyl-3-nitrophenyl)methyl]triazol-4-amine.

Molecular Properties

Compound Name1-[(2-methyl-3-nitrophenyl)methyl]triazol-4-amine
PubChem CID79542688
Molecular FormulaC10H11N5O2
Molecular Weight233.23 g/mol
Exact Mass233.09
IUPAC Name1-[(2-methyl-3-nitrophenyl)methyl]triazol-4-amine
SMILESCc1c(Cn2cc(N)nn2)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H11N5O2/c1-7-8(3-2-4-9(7)15(16)17)5-14-6-10(11)12-13-14/h2-4,6H,5,11H2,1H3
InChIKeyHGVPRUHMFKNRAH-UHFFFAOYSA-N
XLogP1.13
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 51.13
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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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-3-nitrophenyl)methyl]triazol-4-amine?
The IUPAC name of 1-[(2-methyl-3-nitrophenyl)methyl]triazol-4-amine (CID 79542688) is 1-[(2-methyl-3-nitrophenyl)methyl]triazol-4-amine.
What is the SMILES notation for 1-[(2-methyl-3-nitrophenyl)methyl]triazol-4-amine?
The canonical SMILES for 1-[(2-methyl-3-nitrophenyl)methyl]triazol-4-amine is Cc1c(Cn2cc(N)nn2)cccc1[N+](=O)[O-].
What is the InChIKey of 1-[(2-methyl-3-nitrophenyl)methyl]triazol-4-amine?
The InChIKey is HGVPRUHMFKNRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O2/c1-7-8(3-2-4-9(7)15(16)17)5-14-6-10(11)12-13-14/h2-4,6H,5,11H2,1H3.
What are the key properties of 1-[(2-methyl-3-nitrophenyl)methyl]triazol-4-amine?
1-[(2-methyl-3-nitrophenyl)methyl]triazol-4-amine has a molecular weight of 233.23 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-3-nitrophenyl)methyl]triazol-4-amine is sourced from PubChem (CID 79542688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).