[1-(4-methoxy-3-nitrophenyl)-5-(2-methylpropyl)triazol-4-yl]methanamine

C14H19N5O3 — CID 82197419

IUPAC[1-(4-methoxy-3-nitrophenyl)-5-(2-methylpropyl)triazol-4-yl]methanamine
SMILESCOc1ccc(-n2nnc(CN)c2CC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N5O3/c1-9(2)6-12-11(8-15)16-17-18(12)10-4-5-14(22-3)13(7-10)19(20)21/h4-5,7,9H,6,8,15H2,1-3H3
InChIKeyCRHDHAGCXZUYAN-UHFFFAOYSA-N
MW305.34 g/mol
LogP1.84
Rot. Bonds6

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

[1-(4-methoxy-3-nitrophenyl)-5-(2-methylpropyl)triazol-4-yl]methanamine (PubChem CID 82197419) has the molecular formula C14H19N5O3 and a molecular weight of 305.34 g/mol. Its IUPAC name is [1-(4-methoxy-3-nitrophenyl)-5-(2-methylpropyl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-(4-methoxy-3-nitrophenyl)-5-(2-methylpropyl)triazol-4-yl]methanamine
PubChem CID82197419
Molecular FormulaC14H19N5O3
Molecular Weight305.34 g/mol
Exact Mass305.15
IUPAC Name[1-(4-methoxy-3-nitrophenyl)-5-(2-methylpropyl)triazol-4-yl]methanamine
SMILESCOc1ccc(-n2nnc(CN)c2CC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N5O3/c1-9(2)6-12-11(8-15)16-17-18(12)10-4-5-14(22-3)13(7-10)19(20)21/h4-5,7,9H,6,8,15H2,1-3H3
InChIKeyCRHDHAGCXZUYAN-UHFFFAOYSA-N
XLogP1.84
TPSA109.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [1-(4-methoxy-3-nitrophenyl)-5-(2-methylpropyl)triazol-4-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

[5-ethyl-1-(4-methoxy-3-nitrophenyl)triazol-4-yl]methanol
CID 82197388
5-ethyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carboxylic acid
CID 82200978
1-(4-methoxy-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde
CID 82197393
1-(4-methoxy-3-nitrophenyl)-5-propan-2-yltriazole-4-carbonitrile
CID 82197397
[5-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine
CID 94938073
1-(4-methoxy-3-nitrophenyl)-5-methyltriazole-4-carbonitrile
CID 82197386
5-cyclopropyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carbonitrile
CID 82197402
[5-tert-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine
CID 94938077
3-[1-(4-methoxy-3-nitrophenyl)tetrazol-5-yl]aniline
CID 94971699
[1-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)triazol-4-yl]methanamine
CID 94937935
[1-(4-chloro-3-nitrophenyl)-5-cyclopropyltriazol-4-yl]methanamine
CID 82197772
1-(4-methoxy-3-nitrophenyl)pyrrole-2,5-dione
CID 3299565

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxy-3-nitrophenyl)-5-(2-methylpropyl)triazol-4-yl]methanamine?
The IUPAC name of [1-(4-methoxy-3-nitrophenyl)-5-(2-methylpropyl)triazol-4-yl]methanamine (CID 82197419) is [1-(4-methoxy-3-nitrophenyl)-5-(2-methylpropyl)triazol-4-yl]methanamine.
What is the SMILES notation for [1-(4-methoxy-3-nitrophenyl)-5-(2-methylpropyl)triazol-4-yl]methanamine?
The canonical SMILES for [1-(4-methoxy-3-nitrophenyl)-5-(2-methylpropyl)triazol-4-yl]methanamine is COc1ccc(-n2nnc(CN)c2CC(C)C)cc1[N+](=O)[O-].
What is the InChIKey of [1-(4-methoxy-3-nitrophenyl)-5-(2-methylpropyl)triazol-4-yl]methanamine?
The InChIKey is CRHDHAGCXZUYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O3/c1-9(2)6-12-11(8-15)16-17-18(12)10-4-5-14(22-3)13(7-10)19(20)21/h4-5,7,9H,6,8,15H2,1-3H3.
What are the key properties of [1-(4-methoxy-3-nitrophenyl)-5-(2-methylpropyl)triazol-4-yl]methanamine?
[1-(4-methoxy-3-nitrophenyl)-5-(2-methylpropyl)triazol-4-yl]methanamine has a molecular weight of 305.34 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxy-3-nitrophenyl)-5-(2-methylpropyl)triazol-4-yl]methanamine is sourced from PubChem (CID 82197419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).