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

C14H19N5O2 — CID 115944081

IUPAC[4-tert-butyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
SMILESCc1cccc(-c2nnc(CN)n2C(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H19N5O2/c1-9-6-5-7-10(12(9)19(20)21)13-17-16-11(8-15)18(13)14(2,3)4/h5-7H,8,15H2,1-4H3
InChIKeyDIYHIWQEPOAUGC-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.38
Rot. Bonds3

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

[4-tert-butyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 115944081) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is [4-tert-butyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-tert-butyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID115944081
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC Name[4-tert-butyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
SMILESCc1cccc(-c2nnc(CN)n2C(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H19N5O2/c1-9-6-5-7-10(12(9)19(20)21)13-17-16-11(8-15)18(13)14(2,3)4/h5-7H,8,15H2,1-4H3
InChIKeyDIYHIWQEPOAUGC-UHFFFAOYSA-N
XLogP2.38
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.38
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'}

Analyze [4-tert-butyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-tert-butyl-5-(4-chloro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115944100
[4-cyclopropyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol
CID 115396283
[4-(2-methoxyethyl)-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol
CID 115395940
3-(bromomethyl)-4-cyclopropyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazole
CID 115399185
[4-tert-butyl-5-(2-fluoro-5-methylphenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593345
[5-(3-bromo-5-nitrophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine
CID 115944087
[5-(2-bromo-3-methylphenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol
CID 107984336
[5-(2-methyl-6-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 115944243
[5-(3-methyl-2-nitrophenyl)-1,3-oxazol-2-yl]methanamine
CID 65180077
3-(3-methyl-2-nitrophenyl)-4-propyl-1,2,4-triazole
CID 113301331
[5-(2-methyl-5-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 115944202
[5-(2,3-dimethylphenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 112593888

Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-tert-butyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine (CID 115944081) is [4-tert-butyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-tert-butyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-tert-butyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine is Cc1cccc(-c2nnc(CN)n2C(C)(C)C)c1[N+](=O)[O-].
What is the InChIKey of [4-tert-butyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is DIYHIWQEPOAUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2/c1-9-6-5-7-10(12(9)19(20)21)13-17-16-11(8-15)18(13)14(2,3)4/h5-7H,8,15H2,1-4H3.
What are the key properties of [4-tert-butyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine?
[4-tert-butyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 289.34 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 115944081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).