N-[2-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine

C11H16N4 — CID 64545610

IUPACN-[2-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine
SMILESC1=CC2C(C1)CC2NCCc1ncn[nH]1
InChIInChI=1S/C11H16N4/c1-2-8-6-10(9(8)3-1)12-5-4-11-13-7-14-15-11/h1,3,7-10,12H,2,4-6H2,(H,13,14,15)
InChIKeyFLTDIHIEHHNTKX-UHFFFAOYSA-N
MW204.28 g/mol
LogP0.90
Rot. Bonds4

About N-[2-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine

N-[2-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine (PubChem CID 64545610) has the molecular formula C11H16N4 and a molecular weight of 204.28 g/mol. Its IUPAC name is N-[2-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine.

Molecular Properties

Compound NameN-[2-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine
PubChem CID64545610
Molecular FormulaC11H16N4
Molecular Weight204.28 g/mol
Exact Mass204.14
IUPAC NameN-[2-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine
SMILESC1=CC2C(C1)CC2NCCc1ncn[nH]1
InChIInChI=1S/C11H16N4/c1-2-8-6-10(9(8)3-1)12-5-4-11-13-7-14-15-11/h1,3,7-10,12H,2,4-6H2,(H,13,14,15)
InChIKeyFLTDIHIEHHNTKX-UHFFFAOYSA-N
XLogP0.90
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 ≤ 50.90
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-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexanamine
CID 64545973
3-(6-bicyclo[3.2.0]hept-3-enylamino)propan-1-ol
CID 43222698
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853646
2,4,4-trimethyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexan-1-amine
CID 81321368
3,5-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclohexan-1-amine
CID 64750854
3-propan-2-yl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine
CID 103561977
2-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclopropane-1-carboxamide
CID 64531607
4,4-dimethyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thian-3-amine
CID 79948119
N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853559
3-(6-bicyclo[3.2.0]hept-3-enylamino)-N,N-diethylpropanamide
CID 60925183
2-cyclobutyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 103725330
1,3,3-trimethyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[2.2.1]heptan-2-amine
CID 64548695

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine?
The IUPAC name of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine (CID 64545610) is N-[2-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine.
What is the SMILES notation for N-[2-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine?
The canonical SMILES for N-[2-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine is C1=CC2C(C1)CC2NCCc1ncn[nH]1.
What is the InChIKey of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine?
The InChIKey is FLTDIHIEHHNTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4/c1-2-8-6-10(9(8)3-1)12-5-4-11-13-7-14-15-11/h1,3,7-10,12H,2,4-6H2,(H,13,14,15).
What are the key properties of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine?
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine has a molecular weight of 204.28 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine is sourced from PubChem (CID 64545610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).