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

C12H18N4 — CID 64546523

IUPACN-[3-(1H-1,2,4-triazol-5-yl)propyl]bicyclo[3.2.0]hept-3-en-6-amine
SMILESC1=CC2C(C1)CC2NCCCc1ncn[nH]1
InChIInChI=1S/C12H18N4/c1-3-9-7-11(10(9)4-1)13-6-2-5-12-14-8-15-16-12/h1,4,8-11,13H,2-3,5-7H2,(H,14,15,16)
InChIKeyWOCSYSKRUHQKGR-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.29
Rot. Bonds5

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

N-[3-(1H-1,2,4-triazol-5-yl)propyl]bicyclo[3.2.0]hept-3-en-6-amine (PubChem CID 64546523) has the molecular formula C12H18N4 and a molecular weight of 218.30 g/mol. Its IUPAC name is N-[3-(1H-1,2,4-triazol-5-yl)propyl]bicyclo[3.2.0]hept-3-en-6-amine.

Molecular Properties

Compound NameN-[3-(1H-1,2,4-triazol-5-yl)propyl]bicyclo[3.2.0]hept-3-en-6-amine
PubChem CID64546523
Molecular FormulaC12H18N4
Molecular Weight218.30 g/mol
Exact Mass218.15
IUPAC NameN-[3-(1H-1,2,4-triazol-5-yl)propyl]bicyclo[3.2.0]hept-3-en-6-amine
SMILESC1=CC2C(C1)CC2NCCCc1ncn[nH]1
InChIInChI=1S/C12H18N4/c1-3-9-7-11(10(9)4-1)13-6-2-5-12-14-8-15-16-12/h1,4,8-11,13H,2-3,5-7H2,(H,14,15,16)
InChIKeyWOCSYSKRUHQKGR-UHFFFAOYSA-N
XLogP1.29
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-1,2,4-triazol-5-yl)propyl]bicyclo[3.2.0]hept-3-en-6-amine?
The IUPAC name of N-[3-(1H-1,2,4-triazol-5-yl)propyl]bicyclo[3.2.0]hept-3-en-6-amine (CID 64546523) is N-[3-(1H-1,2,4-triazol-5-yl)propyl]bicyclo[3.2.0]hept-3-en-6-amine.
What is the SMILES notation for N-[3-(1H-1,2,4-triazol-5-yl)propyl]bicyclo[3.2.0]hept-3-en-6-amine?
The canonical SMILES for N-[3-(1H-1,2,4-triazol-5-yl)propyl]bicyclo[3.2.0]hept-3-en-6-amine is C1=CC2C(C1)CC2NCCCc1ncn[nH]1.
What is the InChIKey of N-[3-(1H-1,2,4-triazol-5-yl)propyl]bicyclo[3.2.0]hept-3-en-6-amine?
The InChIKey is WOCSYSKRUHQKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4/c1-3-9-7-11(10(9)4-1)13-6-2-5-12-14-8-15-16-12/h1,4,8-11,13H,2-3,5-7H2,(H,14,15,16).
What are the key properties of N-[3-(1H-1,2,4-triazol-5-yl)propyl]bicyclo[3.2.0]hept-3-en-6-amine?
N-[3-(1H-1,2,4-triazol-5-yl)propyl]bicyclo[3.2.0]hept-3-en-6-amine has a molecular weight of 218.30 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-1,2,4-triazol-5-yl)propyl]bicyclo[3.2.0]hept-3-en-6-amine is sourced from PubChem (CID 64546523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).