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

C10H13N3 — CID 170227829

IUPAC1-ethenyl-3-methyl-5-[(1Z)-2-methylbuta-1,3-dienyl]-1,2,4-triazole
SMILESC=C/C(C)=C\c1nc(C)nn1C=C
InChIInChI=1S/C10H13N3/c1-5-8(3)7-10-11-9(4)12-13(10)6-2/h5-7H,1-2H2,3-4H3/b8-7-
InChIKeyVANPNJPEMWZICX-FPLPWBNLSA-N
MW175.23 g/mol
LogP2.28
Rot. Bonds3

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

1-ethenyl-3-methyl-5-[(1Z)-2-methylbuta-1,3-dienyl]-1,2,4-triazole (PubChem CID 170227829) has the molecular formula C10H13N3 and a molecular weight of 175.23 g/mol. Its IUPAC name is 1-ethenyl-3-methyl-5-[(1Z)-2-methylbuta-1,3-dienyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-ethenyl-3-methyl-5-[(1Z)-2-methylbuta-1,3-dienyl]-1,2,4-triazole
PubChem CID170227829
Molecular FormulaC10H13N3
Molecular Weight175.23 g/mol
Exact Mass175.11
IUPAC Name1-ethenyl-3-methyl-5-[(1Z)-2-methylbuta-1,3-dienyl]-1,2,4-triazole
SMILESC=C/C(C)=C\c1nc(C)nn1C=C
InChIInChI=1S/C10H13N3/c1-5-8(3)7-10-11-9(4)12-13(10)6-2/h5-7H,1-2H2,3-4H3/b8-7-
InChIKeyVANPNJPEMWZICX-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

5-ethenyl-3-methyl-1-[(1Z)-2-methylbuta-1,3-dienyl]-1,2,4-triazole
CID 170225203
1,2,4-trimethyl-5-[(1Z)-2-methylbuta-1,3-dienyl]imidazole
CID 89150454
2,4-dimethyl-5-[(1Z)-2-methylbuta-1,3-dienyl]-1,3-thiazole
CID 143115649
1,5-bis(ethenyl)-3-propan-2-yl-1,2,4-triazole
CID 165134546
1-ethenyl-5-[(E)-2-fluoroprop-1-enyl]-3-methylpyrazole
CID 144848727
1,2-dimethyl-3-[(1Z)-2-methylbuta-1,3-dienyl]pyrrole
CID 144533587
4-methyl-5-[(1Z)-2-methylbuta-1,3-dienyl]-1,3-oxazole
CID 162433199
[(1E)-2-methylbuta-1,3-dienyl]phosphane
CID 118945946
1,4-difluoro-2,3,5-trimethyl-6-[(1Z)-2-methylbuta-1,3-dienyl]benzene
CID 89312736
ethane;5-ethyl-4-[(1Z)-2-methylbuta-1,3-dienyl]-1,3-thiazole
CID 164562053
3,5-dimethyl-2-[(1Z)-2-methylbuta-1,3-dienyl]thiophene
CID 142079801
3-[(1Z)-2-methylbuta-1,3-dienyl]pyridine
CID 45079882

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-3-methyl-5-[(1Z)-2-methylbuta-1,3-dienyl]-1,2,4-triazole?
The IUPAC name of 1-ethenyl-3-methyl-5-[(1Z)-2-methylbuta-1,3-dienyl]-1,2,4-triazole (CID 170227829) is 1-ethenyl-3-methyl-5-[(1Z)-2-methylbuta-1,3-dienyl]-1,2,4-triazole.
What is the SMILES notation for 1-ethenyl-3-methyl-5-[(1Z)-2-methylbuta-1,3-dienyl]-1,2,4-triazole?
The canonical SMILES for 1-ethenyl-3-methyl-5-[(1Z)-2-methylbuta-1,3-dienyl]-1,2,4-triazole is C=C/C(C)=C\c1nc(C)nn1C=C.
What is the InChIKey of 1-ethenyl-3-methyl-5-[(1Z)-2-methylbuta-1,3-dienyl]-1,2,4-triazole?
The InChIKey is VANPNJPEMWZICX-FPLPWBNLSA-N. The full InChI is InChI=1S/C10H13N3/c1-5-8(3)7-10-11-9(4)12-13(10)6-2/h5-7H,1-2H2,3-4H3/b8-7-.
What are the key properties of 1-ethenyl-3-methyl-5-[(1Z)-2-methylbuta-1,3-dienyl]-1,2,4-triazole?
1-ethenyl-3-methyl-5-[(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 1-ethenyl-3-methyl-5-[(1Z)-2-methylbuta-1,3-dienyl]-1,2,4-triazole is sourced from PubChem (CID 170227829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).