1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine

C12H18N4 — CID 61003876

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCn1cnnc1CNCC1CC2C=CC1C2
InChIInChI=1S/C12H18N4/c1-16-8-14-15-12(16)7-13-6-11-5-9-2-3-10(11)4-9/h2-3,8-11,13H,4-7H2,1H3
InChIKeyCNUOAXXPKACLOK-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.12
Rot. Bonds4

About 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine

1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine (PubChem CID 61003876) has the molecular formula C12H18N4 and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
PubChem CID61003876
Molecular FormulaC12H18N4
Molecular Weight218.30 g/mol
Exact Mass218.15
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCn1cnnc1CNCC1CC2C=CC1C2
InChIInChI=1S/C12H18N4/c1-16-8-14-15-12(16)7-13-6-11-5-9-2-3-10(11)4-9/h2-3,8-11,13H,4-7H2,1H3
InChIKeyCNUOAXXPKACLOK-UHFFFAOYSA-N
XLogP1.12
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine (CID 61003876) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine is Cn1cnnc1CNCC1CC2C=CC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
The InChIKey is CNUOAXXPKACLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4/c1-16-8-14-15-12(16)7-13-6-11-5-9-2-3-10(11)4-9/h2-3,8-11,13H,4-7H2,1H3.
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine has a molecular weight of 218.30 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine is sourced from PubChem (CID 61003876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).