1-(2,2-dimethylpropyl)-4-(3-methylimidazol-4-yl)triazole

C11H17N5 — CID 156683347

IUPAC1-(2,2-dimethylpropyl)-4-(3-methylimidazol-4-yl)triazole
SMILESCn1cncc1-c1cn(CC(C)(C)C)nn1
InChIInChI=1S/C11H17N5/c1-11(2,3)7-16-6-9(13-14-16)10-5-12-8-15(10)4/h5-6,8H,7H2,1-4H3
InChIKeyHXMQXKALWFJAIB-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.72
Rot. Bonds2

About 1-(2,2-dimethylpropyl)-4-(3-methylimidazol-4-yl)triazole

1-(2,2-dimethylpropyl)-4-(3-methylimidazol-4-yl)triazole (PubChem CID 156683347) has the molecular formula C11H17N5 and a molecular weight of 219.29 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-4-(3-methylimidazol-4-yl)triazole.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-4-(3-methylimidazol-4-yl)triazole
PubChem CID156683347
Molecular FormulaC11H17N5
Molecular Weight219.29 g/mol
Exact Mass219.15
IUPAC Name1-(2,2-dimethylpropyl)-4-(3-methylimidazol-4-yl)triazole
SMILESCn1cncc1-c1cn(CC(C)(C)C)nn1
InChIInChI=1S/C11H17N5/c1-11(2,3)7-16-6-9(13-14-16)10-5-12-8-15(10)4/h5-6,8H,7H2,1-4H3
InChIKeyHXMQXKALWFJAIB-UHFFFAOYSA-N
XLogP1.72
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(4,5-Dimethylimidazol-1-yl)ethyl]-1-methyltriazole
CID 132320332
4,4'-Bisimidazole, 2,2'-difluoro-1,1'-dimethyl-
CID 607734
4-[3-(difluoromethyl)triazol-4-yl]-N,N-dimethylimidazole-1-sulfonamide
CID 165376985
3,3'-dimethyl-3H,3'H-4,4'-biimidazole
CID 138115344
5-bromo-3,3'-dimethyl-3H,3'H-4,4'-biimidazole
CID 138115354
4-(3-Methylimidazol-4-yl)-1-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)triazole
CID 101785254
1-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Heptadecafluorododecyl)-4-(3-methylimidazol-4-yl)triazole
CID 101785255
3-[5-(1-Ethylpyrazol-4-yl)imidazol-1-yl]-2,2-difluoropropan-1-amine
CID 103571214
2,2-Difluoro-3-[5-(1-propylpyrazol-4-yl)imidazol-1-yl]propan-1-amine
CID 103573788
2,2-Difluoro-3-[5-(1-methylpyrazol-4-yl)imidazol-1-yl]propan-1-amine
CID 114384610
1-Ethenyl-4-(1-ethenylimidazol-2-yl)triazole
CID 57298440
1-Tert-butyl-4-(3-methylimidazol-4-yl)triazole
CID 57624572

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-4-(3-methylimidazol-4-yl)triazole?
The IUPAC name of 1-(2,2-dimethylpropyl)-4-(3-methylimidazol-4-yl)triazole (CID 156683347) is 1-(2,2-dimethylpropyl)-4-(3-methylimidazol-4-yl)triazole.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-4-(3-methylimidazol-4-yl)triazole?
The canonical SMILES for 1-(2,2-dimethylpropyl)-4-(3-methylimidazol-4-yl)triazole is Cn1cncc1-c1cn(CC(C)(C)C)nn1.
What is the InChIKey of 1-(2,2-dimethylpropyl)-4-(3-methylimidazol-4-yl)triazole?
The InChIKey is HXMQXKALWFJAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5/c1-11(2,3)7-16-6-9(13-14-16)10-5-12-8-15(10)4/h5-6,8H,7H2,1-4H3.
What are the key properties of 1-(2,2-dimethylpropyl)-4-(3-methylimidazol-4-yl)triazole?
1-(2,2-dimethylpropyl)-4-(3-methylimidazol-4-yl)triazole has a molecular weight of 219.29 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-4-(3-methylimidazol-4-yl)triazole is sourced from PubChem (CID 156683347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).