ethane;1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-propan-2-yl-1,2,4-triazole

C14H23N3 — CID 144869900

IUPACethane;1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-propan-2-yl-1,2,4-triazole
SMILESC=C/C=C(\C=C)Cn1cnc(C(C)C)n1.CC
InChIInChI=1S/C12H17N3.C2H6/c1-5-7-11(6-2)8-15-9-13-12(14-15)10(3)4;1-2/h5-7,9-10H,1-2,8H2,3-4H3;1-2H3/b11-7+;
InChIKeyHRSVEKAZHAWJRH-RVDQCCQOSA-N
MW233.36 g/mol
LogP3.73
Rot. Bonds5

About ethane;1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-propan-2-yl-1,2,4-triazole

ethane;1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-propan-2-yl-1,2,4-triazole (PubChem CID 144869900) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is ethane;1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Nameethane;1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-propan-2-yl-1,2,4-triazole
PubChem CID144869900
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC Nameethane;1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-propan-2-yl-1,2,4-triazole
SMILESC=C/C=C(\C=C)Cn1cnc(C(C)C)n1.CC
InChIInChI=1S/C12H17N3.C2H6/c1-5-7-11(6-2)8-15-9-13-12(14-15)10(3)4;1-2/h5-7,9-10H,1-2,8H2,3-4H3;1-2H3/b11-7+;
InChIKeyHRSVEKAZHAWJRH-RVDQCCQOSA-N
XLogP3.73
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-4-fluoro-N-methyl-1-(5-propan-2-yl-1,2,4-triazol-1-yl)penta-2,4-dien-1-imine
CID 156790868
1-Methyl-3-prop-2-enyl-1,2,4-triazole
CID 53833144
5-Cyclohexa-1,5-dien-1-yl-1-propan-2-yl-1,2,4-triazole
CID 66886607
3,4-Bis(prop-2-enyl)-1,2,4-triazole
CID 67685086
5-ethenyl-1-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-1,2,4-triazole
CID 88558971
1-(Cyclohexa-1,3-dien-1-ylmethyl)-5-methyl-1,2,4-triazole
CID 89218488
4-(6-Methylhepta-4,6-dienyl)-3-propyl-1,2,4-triazole
CID 123155448
3-(6-Ethylocta-4,6-dienyl)-1-methyl-1,2,4-triazole
CID 123513251
4-Methyl-3-penta-1,3-dien-2-yl-1,2,4-triazole
CID 123675277
3-Hexa-2,4-dien-2-yl-1-penta-2,4-dien-2-yl-1,2,4-triazole
CID 123904378
3-Buta-1,3-dien-2-yl-4-ethyl-1,2,4-triazole
CID 123928389
1-(2-Ethylbuta-1,3-dienyl)-5-propyl-1,2,4-triazole
CID 123994001

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-propan-2-yl-1,2,4-triazole?
The IUPAC name of ethane;1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-propan-2-yl-1,2,4-triazole (CID 144869900) is ethane;1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for ethane;1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-propan-2-yl-1,2,4-triazole?
The canonical SMILES for ethane;1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-propan-2-yl-1,2,4-triazole is C=C/C=C(\C=C)Cn1cnc(C(C)C)n1.CC.
What is the InChIKey of ethane;1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-propan-2-yl-1,2,4-triazole?
The InChIKey is HRSVEKAZHAWJRH-RVDQCCQOSA-N. The full InChI is InChI=1S/C12H17N3.C2H6/c1-5-7-11(6-2)8-15-9-13-12(14-15)10(3)4;1-2/h5-7,9-10H,1-2,8H2,3-4H3;1-2H3/b11-7+;.
What are the key properties of ethane;1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-propan-2-yl-1,2,4-triazole?
ethane;1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-propan-2-yl-1,2,4-triazole has a molecular weight of 233.36 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 144869900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).