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

C13H27N3 — CID 144691478

IUPAC3-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-1,2,4-triazole;ethane
SMILESC=C/C=C\c1n[nH]c(C)n1.CC.CC.CC
InChIInChI=1S/C7H9N3.3C2H6/c1-3-4-5-7-8-6(2)9-10-7;3*1-2/h3-5H,1H2,2H3,(H,8,9,10);3*1-2H3/b5-4-;;;
InChIKeyRFZZNVFFKFIUHX-OAWHIZORSA-N
MW225.38 g/mol
LogP4.39
Rot. Bonds2

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

3-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-1,2,4-triazole;ethane (PubChem CID 144691478) has the molecular formula C13H27N3 and a molecular weight of 225.38 g/mol. Its IUPAC name is 3-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-1,2,4-triazole;ethane.

Molecular Properties

Compound Name3-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-1,2,4-triazole;ethane
PubChem CID144691478
Molecular FormulaC13H27N3
Molecular Weight225.38 g/mol
Exact Mass225.22
IUPAC Name3-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-1,2,4-triazole;ethane
SMILESC=C/C=C\c1n[nH]c(C)n1.CC.CC.CC
InChIInChI=1S/C7H9N3.3C2H6/c1-3-4-5-7-8-6(2)9-10-7;3*1-2/h3-5H,1H2,2H3,(H,8,9,10);3*1-2H3/b5-4-;;;
InChIKeyRFZZNVFFKFIUHX-OAWHIZORSA-N
XLogP4.39
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-cyclohexa-1,5-dien-1-yl-5-propan-2-yl-1H-1,2,4-triazole
CID 17946487
5-[(E)-prop-1-enyl]-1H-1,2,4-triazol-3-amine
CID 56979604
5-ethyl-3-[(E)-prop-1-enyl]-1H-1,2,4-triazole
CID 57179090
3-ethenyl-5-methyl-1H-1,2,4-triazole
CID 58904785
3,5-bis(prop-2-enyl)-1H-1,2,4-triazole
CID 67867832
5-methyl-3-[(3E,5Z)-2-methylhepta-3,5-dien-3-yl]-1H-1,2,4-triazole
CID 88947372
5-methyl-3-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-1H-1,2,4-triazole
CID 89611446
5-methyl-3-[(3E)-2-methylpenta-1,3-dien-3-yl]-1H-1,2,4-triazole
CID 117885874
5-[(1Z,3Z)-penta-1,3-dienyl]-1H-1,2,4-triazole
CID 122674395
5-tert-butyl-3-[(3Z)-hepta-1,3,5-trien-2-yl]-1H-1,2,4-triazole
CID 123727216
3-hexa-1,3-dien-2-yl-5-methyl-1H-1,2,4-triazole
CID 123876442
3-[(2E)-hexa-2,4-dien-2-yl]-5-hexan-3-yl-1H-1,2,4-triazole
CID 124015554

Frequently Asked Questions

What is the IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-1,2,4-triazole;ethane?
The IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-1,2,4-triazole;ethane (CID 144691478) is 3-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-1,2,4-triazole;ethane.
What is the SMILES notation for 3-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-1,2,4-triazole;ethane?
The canonical SMILES for 3-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-1,2,4-triazole;ethane is C=C/C=C\c1n[nH]c(C)n1.CC.CC.CC.
What is the InChIKey of 3-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-1,2,4-triazole;ethane?
The InChIKey is RFZZNVFFKFIUHX-OAWHIZORSA-N. The full InChI is InChI=1S/C7H9N3.3C2H6/c1-3-4-5-7-8-6(2)9-10-7;3*1-2/h3-5H,1H2,2H3,(H,8,9,10);3*1-2H3/b5-4-;;;.
What are the key properties of 3-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-1,2,4-triazole;ethane?
3-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-1,2,4-triazole;ethane has a molecular weight of 225.38 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-1,2,4-triazole;ethane is sourced from PubChem (CID 144691478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).