[5-(2-methyl-6-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine

C14H19N5O2 — CID 115944243

IUPAC[5-(2-methyl-6-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
SMILESCc1cccc([N+](=O)[O-])c1-c1nnc(CN)n1CC(C)C
InChIInChI=1S/C14H19N5O2/c1-9(2)8-18-12(7-15)16-17-14(18)13-10(3)5-4-6-11(13)19(20)21/h4-6,9H,7-8,15H2,1-3H3
InChIKeyKLBZDMIYSIIQLQ-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.28
Rot. Bonds5

About [5-(2-methyl-6-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine

[5-(2-methyl-6-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 115944243) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is [5-(2-methyl-6-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(2-methyl-6-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID115944243
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC Name[5-(2-methyl-6-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
SMILESCc1cccc([N+](=O)[O-])c1-c1nnc(CN)n1CC(C)C
InChIInChI=1S/C14H19N5O2/c1-9(2)8-18-12(7-15)16-17-14(18)13-10(3)5-4-6-11(13)19(20)21/h4-6,9H,7-8,15H2,1-3H3
InChIKeyKLBZDMIYSIIQLQ-UHFFFAOYSA-N
XLogP2.28
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.28
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

3-(bromomethyl)-5-(2-chloro-6-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115400137
[5-(2-methyl-5-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 115944202
[4-(2-methylpropyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115944255
[5-(2-chloro-6-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 112594002
3-(chloromethyl)-5-(3-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398556
[4-cyclopropyl-5-(2-methyl-6-nitrophenyl)-1,2,4-triazol-3-yl]methanol
CID 115396303
[5-[(2-methylphenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 112594120
1-methyl-2-nitrobenzene;2-methylpropan-1-amine
CID 22279203
[4-ethyl-5-(3-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593605
[4-ethyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593441
[5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 112594135
[4-tert-butyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115944081

Frequently Asked Questions

What is the IUPAC name of [5-(2-methyl-6-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-(2-methyl-6-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine (CID 115944243) is [5-(2-methyl-6-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-(2-methyl-6-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-(2-methyl-6-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine is Cc1cccc([N+](=O)[O-])c1-c1nnc(CN)n1CC(C)C.
What is the InChIKey of [5-(2-methyl-6-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is KLBZDMIYSIIQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2/c1-9(2)8-18-12(7-15)16-17-14(18)13-10(3)5-4-6-11(13)19(20)21/h4-6,9H,7-8,15H2,1-3H3.
What are the key properties of [5-(2-methyl-6-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine?
[5-(2-methyl-6-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 289.34 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-methyl-6-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 115944243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).