ethane;N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-1,2,4-triazol-5-amine

C12H20N4 — CID 143560435

IUPACethane;N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-1,2,4-triazol-5-amine
SMILESC/C=C\C=C(/C=C\C)Nc1ncn[nH]1.CC
InChIInChI=1S/C10H14N4.C2H6/c1-3-5-7-9(6-4-2)13-10-11-8-12-14-10;1-2/h3-8H,1-2H3,(H2,11,12,13,14);1-2H3/b5-3-,6-4-,9-7+;
InChIKeySNNJTEHLJKHMQF-ROJZKCAGSA-N
MW220.32 g/mol
LogP3.28
Rot. Bonds4

About ethane;N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-1,2,4-triazol-5-amine

ethane;N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-1,2,4-triazol-5-amine (PubChem CID 143560435) has the molecular formula C12H20N4 and a molecular weight of 220.32 g/mol. Its IUPAC name is ethane;N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Nameethane;N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-1,2,4-triazol-5-amine
PubChem CID143560435
Molecular FormulaC12H20N4
Molecular Weight220.32 g/mol
Exact Mass220.17
IUPAC Nameethane;N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-1,2,4-triazol-5-amine
SMILESC/C=C\C=C(/C=C\C)Nc1ncn[nH]1.CC
InChIInChI=1S/C10H14N4.C2H6/c1-3-5-7-9(6-4-2)13-10-11-8-12-14-10;1-2/h3-8H,1-2H3,(H2,11,12,13,14);1-2H3/b5-3-,6-4-,9-7+;
InChIKeySNNJTEHLJKHMQF-ROJZKCAGSA-N
XLogP3.28
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of ethane;N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-1,2,4-triazol-5-amine (CID 143560435) is ethane;N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for ethane;N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for ethane;N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-1,2,4-triazol-5-amine is C/C=C\C=C(/C=C\C)Nc1ncn[nH]1.CC.
What is the InChIKey of ethane;N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-1,2,4-triazol-5-amine?
The InChIKey is SNNJTEHLJKHMQF-ROJZKCAGSA-N. The full InChI is InChI=1S/C10H14N4.C2H6/c1-3-5-7-9(6-4-2)13-10-11-8-12-14-10;1-2/h3-8H,1-2H3,(H2,11,12,13,14);1-2H3/b5-3-,6-4-,9-7+;.
What are the key properties of ethane;N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-1,2,4-triazol-5-amine?
ethane;N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-1,2,4-triazol-5-amine has a molecular weight of 220.32 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 143560435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).