5-ethenyl-3-methyl-1-[(1Z)-2-methylbuta-1,3-dienyl]-1,2,4-triazole

C10H13N3 — CID 170225203

IUPAC5-ethenyl-3-methyl-1-[(1Z)-2-methylbuta-1,3-dienyl]-1,2,4-triazole
SMILESC=C/C(C)=C\n1nc(C)nc1C=C
InChIInChI=1S/C10H13N3/c1-5-8(3)7-13-10(6-2)11-9(4)12-13/h5-7H,1-2H2,3-4H3/b8-7-
InChIKeyTWTKQGXEUGIOPB-FPLPWBNLSA-N
MW175.23 g/mol
LogP2.28
Rot. Bonds3

About 5-ethenyl-3-methyl-1-[(1Z)-2-methylbuta-1,3-dienyl]-1,2,4-triazole

5-ethenyl-3-methyl-1-[(1Z)-2-methylbuta-1,3-dienyl]-1,2,4-triazole (PubChem CID 170225203) has the molecular formula C10H13N3 and a molecular weight of 175.23 g/mol. Its IUPAC name is 5-ethenyl-3-methyl-1-[(1Z)-2-methylbuta-1,3-dienyl]-1,2,4-triazole.

Molecular Properties

Compound Name5-ethenyl-3-methyl-1-[(1Z)-2-methylbuta-1,3-dienyl]-1,2,4-triazole
PubChem CID170225203
Molecular FormulaC10H13N3
Molecular Weight175.23 g/mol
Exact Mass175.11
IUPAC Name5-ethenyl-3-methyl-1-[(1Z)-2-methylbuta-1,3-dienyl]-1,2,4-triazole
SMILESC=C/C(C)=C\n1nc(C)nc1C=C
InChIInChI=1S/C10H13N3/c1-5-8(3)7-13-10(6-2)11-9(4)12-13/h5-7H,1-2H2,3-4H3/b8-7-
InChIKeyTWTKQGXEUGIOPB-FPLPWBNLSA-N
XLogP2.28
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.28
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

1-ethenyl-3-methyl-5-[(1Z)-2-methylbuta-1,3-dienyl]-1,2,4-triazole
CID 170227829
ethane;2-ethenyl-4-methyl-1-[(1Z)-2-methylbuta-1,3-dienyl]pyrrole
CID 177232143
ethane;2-ethenyl-4-methyl-1-(2-methylprop-1-enyl)imidazole
CID 177232440
1,2,4-trimethyl-5-[(1Z)-2-methylbuta-1,3-dienyl]imidazole
CID 89150454
1,5-bis(ethenyl)-3-propan-2-yl-1,2,4-triazole
CID 165134546
1-[(1Z)-2-methylbuta-1,3-dienyl]indole
CID 101380720
1-acetyl-2-ethenyl-6-methylpyrimidin-4-one
CID 139520427
2,4-dimethyl-5-[(1Z)-2-methylbuta-1,3-dienyl]-1,3-thiazole
CID 143115649
3,5-dimethyl-1-(3-methylbut-3-enyl)-1,2,4-triazole
CID 130736693
ethane;2-ethenyl-4-methyl-1-[(Z)-2-methylbut-1-enyl]imidazole
CID 177232238
1-methyl-2-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]benzene
CID 142567671
ethane;(3Z)-3-methylpenta-1,3-diene;propane
CID 143719744

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-3-methyl-1-[(1Z)-2-methylbuta-1,3-dienyl]-1,2,4-triazole?
The IUPAC name of 5-ethenyl-3-methyl-1-[(1Z)-2-methylbuta-1,3-dienyl]-1,2,4-triazole (CID 170225203) is 5-ethenyl-3-methyl-1-[(1Z)-2-methylbuta-1,3-dienyl]-1,2,4-triazole.
What is the SMILES notation for 5-ethenyl-3-methyl-1-[(1Z)-2-methylbuta-1,3-dienyl]-1,2,4-triazole?
The canonical SMILES for 5-ethenyl-3-methyl-1-[(1Z)-2-methylbuta-1,3-dienyl]-1,2,4-triazole is C=C/C(C)=C\n1nc(C)nc1C=C.
What is the InChIKey of 5-ethenyl-3-methyl-1-[(1Z)-2-methylbuta-1,3-dienyl]-1,2,4-triazole?
The InChIKey is TWTKQGXEUGIOPB-FPLPWBNLSA-N. The full InChI is InChI=1S/C10H13N3/c1-5-8(3)7-13-10(6-2)11-9(4)12-13/h5-7H,1-2H2,3-4H3/b8-7-.
What are the key properties of 5-ethenyl-3-methyl-1-[(1Z)-2-methylbuta-1,3-dienyl]-1,2,4-triazole?
5-ethenyl-3-methyl-1-[(1Z)-2-methylbuta-1,3-dienyl]-1,2,4-triazole has a molecular weight of 175.23 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-3-methyl-1-[(1Z)-2-methylbuta-1,3-dienyl]-1,2,4-triazole is sourced from PubChem (CID 170225203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).