N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine

C12H18N4 — CID 80683140

IUPACN-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine
SMILESCn1cnc(CCNC2CC3CC=CC32)n1
InChIInChI=1S/C12H18N4/c1-16-8-14-12(15-16)5-6-13-11-7-9-3-2-4-10(9)11/h2,4,8-11,13H,3,5-7H2,1H3
InChIKeyUCUUTHCOBXOEFR-UHFFFAOYSA-N
MW218.30 g/mol
LogP0.91
Rot. Bonds4

About N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine

N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine (PubChem CID 80683140) has the molecular formula C12H18N4 and a molecular weight of 218.30 g/mol. Its IUPAC name is N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine.

Molecular Properties

Compound NameN-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine
PubChem CID80683140
Molecular FormulaC12H18N4
Molecular Weight218.30 g/mol
Exact Mass218.15
IUPAC NameN-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine
SMILESCn1cnc(CCNC2CC3CC=CC32)n1
InChIInChI=1S/C12H18N4/c1-16-8-14-12(15-16)5-6-13-11-7-9-3-2-4-10(9)11/h2,4,8-11,13H,3,5-7H2,1H3
InChIKeyUCUUTHCOBXOEFR-UHFFFAOYSA-N
XLogP0.91
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 ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine?
The IUPAC name of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine (CID 80683140) is N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine.
What is the SMILES notation for N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine?
The canonical SMILES for N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine is Cn1cnc(CCNC2CC3CC=CC32)n1.
What is the InChIKey of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine?
The InChIKey is UCUUTHCOBXOEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4/c1-16-8-14-12(15-16)5-6-13-11-7-9-3-2-4-10(9)11/h2,4,8-11,13H,3,5-7H2,1H3.
What are the key properties of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine?
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine has a molecular weight of 218.30 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine is sourced from PubChem (CID 80683140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).