[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1,2,4-triazol-3-yl]-imino-oxidoazanium

C12H18N6O2 — CID 4299084

IUPAC[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1,2,4-triazol-3-yl]-imino-oxidoazanium
SMILES[H]/N=[N+](\[O-])c1ncn(CC(=O)NCCC2=CCCCC2)n1
InChIInChI=1S/C12H18N6O2/c13-18(20)12-15-9-17(16-12)8-11(19)14-7-6-10-4-2-1-3-5-10/h4,9,13H,1-3,5-8H2,(H,14,19)/b18-13-
InChIKeyNJHLBDPOUTYBRA-AQTBWJFISA-N
MW278.32 g/mol
LogP1.46
Rot. Bonds6

About [1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1,2,4-triazol-3-yl]-imino-oxidoazanium

[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1,2,4-triazol-3-yl]-imino-oxidoazanium (PubChem CID 4299084) has the molecular formula C12H18N6O2 and a molecular weight of 278.32 g/mol. Its IUPAC name is [1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1,2,4-triazol-3-yl]-imino-oxidoazanium.

Molecular Properties

Compound Name[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1,2,4-triazol-3-yl]-imino-oxidoazanium
PubChem CID4299084
Molecular FormulaC12H18N6O2
Molecular Weight278.32 g/mol
Exact Mass278.15
IUPAC Name[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1,2,4-triazol-3-yl]-imino-oxidoazanium
SMILES[H]/N=[N+](\[O-])c1ncn(CC(=O)NCCC2=CCCCC2)n1
InChIInChI=1S/C12H18N6O2/c13-18(20)12-15-9-17(16-12)8-11(19)14-7-6-10-4-2-1-3-5-10/h4,9,13H,1-3,5-8H2,(H,14,19)/b18-13-
InChIKeyNJHLBDPOUTYBRA-AQTBWJFISA-N
XLogP1.46
TPSA109.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1,2,4-triazol-3-yl]-imino-oxidoazanium?
The IUPAC name of [1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1,2,4-triazol-3-yl]-imino-oxidoazanium (CID 4299084) is [1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1,2,4-triazol-3-yl]-imino-oxidoazanium.
What is the SMILES notation for [1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1,2,4-triazol-3-yl]-imino-oxidoazanium?
The canonical SMILES for [1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1,2,4-triazol-3-yl]-imino-oxidoazanium is [H]/N=[N+](\[O-])c1ncn(CC(=O)NCCC2=CCCCC2)n1.
What is the InChIKey of [1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1,2,4-triazol-3-yl]-imino-oxidoazanium?
The InChIKey is NJHLBDPOUTYBRA-AQTBWJFISA-N. The full InChI is InChI=1S/C12H18N6O2/c13-18(20)12-15-9-17(16-12)8-11(19)14-7-6-10-4-2-1-3-5-10/h4,9,13H,1-3,5-8H2,(H,14,19)/b18-13-.
What are the key properties of [1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1,2,4-triazol-3-yl]-imino-oxidoazanium?
[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1,2,4-triazol-3-yl]-imino-oxidoazanium has a molecular weight of 278.32 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1,2,4-triazol-3-yl]-imino-oxidoazanium is sourced from PubChem (CID 4299084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).