4-[(E)-3,3-dimethylbut-1-enyl]-1-methyltriazole

C9H15N3 — CID 146178460

IUPAC4-[(E)-3,3-dimethylbut-1-enyl]-1-methyltriazole
SMILESCn1cc(/C=C/C(C)(C)C)nn1
InChIInChI=1S/C9H15N3/c1-9(2,3)6-5-8-7-12(4)11-10-8/h5-7H,1-4H3/b6-5+
InChIKeyZMDSJIVRHMWUKO-AATRIKPKSA-N
MW165.24 g/mol
LogP1.87
Rot. Bonds1

About 4-[(E)-3,3-dimethylbut-1-enyl]-1-methyltriazole

4-[(E)-3,3-dimethylbut-1-enyl]-1-methyltriazole (PubChem CID 146178460) has the molecular formula C9H15N3 and a molecular weight of 165.24 g/mol. Its IUPAC name is 4-[(E)-3,3-dimethylbut-1-enyl]-1-methyltriazole.

Molecular Properties

Compound Name4-[(E)-3,3-dimethylbut-1-enyl]-1-methyltriazole
PubChem CID146178460
Molecular FormulaC9H15N3
Molecular Weight165.24 g/mol
Exact Mass165.13
IUPAC Name4-[(E)-3,3-dimethylbut-1-enyl]-1-methyltriazole
SMILESCn1cc(/C=C/C(C)(C)C)nn1
InChIInChI=1S/C9H15N3/c1-9(2,3)6-5-8-7-12(4)11-10-8/h5-7H,1-4H3/b6-5+
InChIKeyZMDSJIVRHMWUKO-AATRIKPKSA-N
XLogP1.87
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 10375325
4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]-1-methyltriazole
CID 129203743
1-tert-butyl-4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]triazole
CID 146643716
1-Tert-butyl-4-(5-fluorocyclohexa-1,5-dien-1-yl)triazole
CID 155426530
4-[(2E,4E)-5-fluorohepta-2,4,6-trien-3-yl]-1-methyltriazole
CID 166900186
N-[(Z)-5,5-difluoro-1-(1-methyltriazol-4-yl)pent-1-enyl]ethanimine
CID 166966228
1-tert-butyl-4-[(2E,4E)-5-fluorohepta-2,4,6-trien-3-yl]triazole
CID 169801797
1-Butyl-4-ethenyltriazole
CID 21679664
1-Butyl-5-ethenyltriazole
CID 21679665
4-ethenyl-1-methyl-1H-1,2,3-triazole
CID 54142688
iridium;2-(1-methyltriazol-4-yl)-3H-pyridin-3-ide
CID 57746171
1-methyl-5-[(1Z,3Z)-penta-1,3-dienyl]triazole
CID 89271238

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3,3-dimethylbut-1-enyl]-1-methyltriazole?
The IUPAC name of 4-[(E)-3,3-dimethylbut-1-enyl]-1-methyltriazole (CID 146178460) is 4-[(E)-3,3-dimethylbut-1-enyl]-1-methyltriazole.
What is the SMILES notation for 4-[(E)-3,3-dimethylbut-1-enyl]-1-methyltriazole?
The canonical SMILES for 4-[(E)-3,3-dimethylbut-1-enyl]-1-methyltriazole is Cn1cc(/C=C/C(C)(C)C)nn1.
What is the InChIKey of 4-[(E)-3,3-dimethylbut-1-enyl]-1-methyltriazole?
The InChIKey is ZMDSJIVRHMWUKO-AATRIKPKSA-N. The full InChI is InChI=1S/C9H15N3/c1-9(2,3)6-5-8-7-12(4)11-10-8/h5-7H,1-4H3/b6-5+.
What are the key properties of 4-[(E)-3,3-dimethylbut-1-enyl]-1-methyltriazole?
4-[(E)-3,3-dimethylbut-1-enyl]-1-methyltriazole has a molecular weight of 165.24 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3,3-dimethylbut-1-enyl]-1-methyltriazole is sourced from PubChem (CID 146178460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).