1-(4,5-dimethyl-1,2,4-triazol-3-yl)-N-phenylmethoxymethanamine

C12H16N4O — CID 64974387

IUPAC1-(4,5-dimethyl-1,2,4-triazol-3-yl)-N-phenylmethoxymethanamine
SMILESCc1nnc(CNOCc2ccccc2)n1C
InChIInChI=1S/C12H16N4O/c1-10-14-15-12(16(10)2)8-13-17-9-11-6-4-3-5-7-11/h3-7,13H,8-9H2,1-2H3
InChIKeyLXUZCOJXWBTNOE-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.34
Rot. Bonds5

About 1-(4,5-dimethyl-1,2,4-triazol-3-yl)-N-phenylmethoxymethanamine

1-(4,5-dimethyl-1,2,4-triazol-3-yl)-N-phenylmethoxymethanamine (PubChem CID 64974387) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 1-(4,5-dimethyl-1,2,4-triazol-3-yl)-N-phenylmethoxymethanamine.

Molecular Properties

Compound Name1-(4,5-dimethyl-1,2,4-triazol-3-yl)-N-phenylmethoxymethanamine
PubChem CID64974387
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name1-(4,5-dimethyl-1,2,4-triazol-3-yl)-N-phenylmethoxymethanamine
SMILESCc1nnc(CNOCc2ccccc2)n1C
InChIInChI=1S/C12H16N4O/c1-10-14-15-12(16(10)2)8-13-17-9-11-6-4-3-5-7-11/h3-7,13H,8-9H2,1-2H3
InChIKeyLXUZCOJXWBTNOE-UHFFFAOYSA-N
XLogP1.34
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(4,5-dimethyl-1,2,4-triazol-3-yl)-N-phenylmethoxymethanamine?
The IUPAC name of 1-(4,5-dimethyl-1,2,4-triazol-3-yl)-N-phenylmethoxymethanamine (CID 64974387) is 1-(4,5-dimethyl-1,2,4-triazol-3-yl)-N-phenylmethoxymethanamine.
What is the SMILES notation for 1-(4,5-dimethyl-1,2,4-triazol-3-yl)-N-phenylmethoxymethanamine?
The canonical SMILES for 1-(4,5-dimethyl-1,2,4-triazol-3-yl)-N-phenylmethoxymethanamine is Cc1nnc(CNOCc2ccccc2)n1C.
What is the InChIKey of 1-(4,5-dimethyl-1,2,4-triazol-3-yl)-N-phenylmethoxymethanamine?
The InChIKey is LXUZCOJXWBTNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-10-14-15-12(16(10)2)8-13-17-9-11-6-4-3-5-7-11/h3-7,13H,8-9H2,1-2H3.
What are the key properties of 1-(4,5-dimethyl-1,2,4-triazol-3-yl)-N-phenylmethoxymethanamine?
1-(4,5-dimethyl-1,2,4-triazol-3-yl)-N-phenylmethoxymethanamine has a molecular weight of 232.29 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethyl-1,2,4-triazol-3-yl)-N-phenylmethoxymethanamine is sourced from PubChem (CID 64974387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).