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

C11H16N4 — CID 60978475

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
SMILESC1=CC2CC1CC2CNCc1ncn[nH]1
InChIInChI=1S/C11H16N4/c1-2-9-3-8(1)4-10(9)5-12-6-11-13-7-14-15-11/h1-2,7-10,12H,3-6H2,(H,13,14,15)
InChIKeyCMTAHSNZZIGIFZ-UHFFFAOYSA-N
MW204.28 g/mol
LogP1.11
Rot. Bonds4

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

1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine (PubChem CID 60978475) has the molecular formula C11H16N4 and a molecular weight of 204.28 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
PubChem CID60978475
Molecular FormulaC11H16N4
Molecular Weight204.28 g/mol
Exact Mass204.14
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
SMILESC1=CC2CC1CC2CNCc1ncn[nH]1
InChIInChI=1S/C11H16N4/c1-2-9-3-8(1)4-10(9)5-12-6-11-13-7-14-15-11/h1-2,7-10,12H,3-6H2,(H,13,14,15)
InChIKeyCMTAHSNZZIGIFZ-UHFFFAOYSA-N
XLogP1.11
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.28
LogP ≤ 51.11
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
N-(1H-1,2,4-triazol-5-ylmethyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 60978477
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
CID 60978479
1-cyclohex-3-en-1-yl-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 60978759
N-(1H-1,2,4-triazol-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 60983050
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

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)methanamine?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine (CID 60978475) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine is C1=CC2CC1CC2CNCc1ncn[nH]1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine?
The InChIKey is CMTAHSNZZIGIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4/c1-2-9-3-8(1)4-10(9)5-12-6-11-13-7-14-15-11/h1-2,7-10,12H,3-6H2,(H,13,14,15).
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine?
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine has a molecular weight of 204.28 g/mol, XLogP of 1.11, 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)methanamine is sourced from PubChem (CID 60978475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).