1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine

C12H18N4 — CID 60978479

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
SMILESCC(NCc1ncn[nH]1)C1CC2C=CC1C2
InChIInChI=1S/C12H18N4/c1-8(13-6-12-14-7-15-16-12)11-5-9-2-3-10(11)4-9/h2-3,7-11,13H,4-6H2,1H3,(H,14,15,16)
InChIKeyVPXPXNORIOMFQV-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.50
Rot. Bonds4

About 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine

1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine (PubChem CID 60978479) 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-(1H-1,2,4-triazol-5-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
PubChem CID60978479
Molecular FormulaC12H18N4
Molecular Weight218.30 g/mol
Exact Mass218.15
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
SMILESCC(NCc1ncn[nH]1)C1CC2C=CC1C2
InChIInChI=1S/C12H18N4/c1-8(13-6-12-14-7-15-16-12)11-5-9-2-3-10(11)4-9/h2-3,7-11,13H,4-6H2,1H3,(H,14,15,16)
InChIKeyVPXPXNORIOMFQV-UHFFFAOYSA-N
XLogP1.50
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 43783874
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
CID 43783889
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 54895807
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 60978475
N-(1H-1,2,4-triazol-5-ylmethyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 60978477
1-cyclohex-3-en-1-yl-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 60978759
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 61003876
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63332408
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
CID 63332635
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64517412
N-(cyclohex-3-en-1-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64517797
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine
CID 64545610

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine (CID 60978479) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine is CC(NCc1ncn[nH]1)C1CC2C=CC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
The InChIKey is VPXPXNORIOMFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4/c1-8(13-6-12-14-7-15-16-12)11-5-9-2-3-10(11)4-9/h2-3,7-11,13H,4-6H2,1H3,(H,14,15,16).
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine has a molecular weight of 218.30 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine is sourced from PubChem (CID 60978479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).