ethane;5-[(1Z)-3-methylbuta-1,3-dienyl]-1H-1,2,4-triazole

C9H15N3 — CID 178170791

IUPACethane;5-[(1Z)-3-methylbuta-1,3-dienyl]-1H-1,2,4-triazole
SMILESC=C(C)/C=C\c1ncn[nH]1.CC
InChIInChI=1S/C7H9N3.C2H6/c1-6(2)3-4-7-8-5-9-10-7;1-2/h3-5H,1H2,2H3,(H,8,9,10);1-2H3/b4-3-;
InChIKeyOYXQVYJHLSGJGB-LNKPDPKZSA-N
MW165.24 g/mol
LogP2.42
Rot. Bonds2

About ethane;5-[(1Z)-3-methylbuta-1,3-dienyl]-1H-1,2,4-triazole

ethane;5-[(1Z)-3-methylbuta-1,3-dienyl]-1H-1,2,4-triazole (PubChem CID 178170791) has the molecular formula C9H15N3 and a molecular weight of 165.24 g/mol. Its IUPAC name is ethane;5-[(1Z)-3-methylbuta-1,3-dienyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Nameethane;5-[(1Z)-3-methylbuta-1,3-dienyl]-1H-1,2,4-triazole
PubChem CID178170791
Molecular FormulaC9H15N3
Molecular Weight165.24 g/mol
Exact Mass165.13
IUPAC Nameethane;5-[(1Z)-3-methylbuta-1,3-dienyl]-1H-1,2,4-triazole
SMILESC=C(C)/C=C\c1ncn[nH]1.CC
InChIInChI=1S/C7H9N3.C2H6/c1-6(2)3-4-7-8-5-9-10-7;1-2/h3-5H,1H2,2H3,(H,8,9,10);1-2H3/b4-3-;
InChIKeyOYXQVYJHLSGJGB-LNKPDPKZSA-N
XLogP2.42
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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;5-[(1Z)-3-methylbuta-1,3-dienyl]-1H-1,2,4-triazole?
The IUPAC name of ethane;5-[(1Z)-3-methylbuta-1,3-dienyl]-1H-1,2,4-triazole (CID 178170791) is ethane;5-[(1Z)-3-methylbuta-1,3-dienyl]-1H-1,2,4-triazole.
What is the SMILES notation for ethane;5-[(1Z)-3-methylbuta-1,3-dienyl]-1H-1,2,4-triazole?
The canonical SMILES for ethane;5-[(1Z)-3-methylbuta-1,3-dienyl]-1H-1,2,4-triazole is C=C(C)/C=C\c1ncn[nH]1.CC.
What is the InChIKey of ethane;5-[(1Z)-3-methylbuta-1,3-dienyl]-1H-1,2,4-triazole?
The InChIKey is OYXQVYJHLSGJGB-LNKPDPKZSA-N. The full InChI is InChI=1S/C7H9N3.C2H6/c1-6(2)3-4-7-8-5-9-10-7;1-2/h3-5H,1H2,2H3,(H,8,9,10);1-2H3/b4-3-;.
What are the key properties of ethane;5-[(1Z)-3-methylbuta-1,3-dienyl]-1H-1,2,4-triazole?
ethane;5-[(1Z)-3-methylbuta-1,3-dienyl]-1H-1,2,4-triazole has a molecular weight of 165.24 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[(1Z)-3-methylbuta-1,3-dienyl]-1H-1,2,4-triazole is sourced from PubChem (CID 178170791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).