1-(2,2-dimethylpropyl)-4-ethyltriazole

C9H17N3 — CID 58459526

IUPAC1-(2,2-dimethylpropyl)-4-ethyltriazole
SMILESCCc1cn(CC(C)(C)C)nn1
InChIInChI=1S/C9H17N3/c1-5-8-6-12(11-10-8)7-9(2,3)4/h6H,5,7H2,1-4H3
InChIKeyLZRGCMRQZHZPTK-UHFFFAOYSA-N
MW167.26 g/mol
LogP1.89
Rot. Bonds2

About 1-(2,2-dimethylpropyl)-4-ethyltriazole

1-(2,2-dimethylpropyl)-4-ethyltriazole (PubChem CID 58459526) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-4-ethyltriazole.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-4-ethyltriazole
PubChem CID58459526
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name1-(2,2-dimethylpropyl)-4-ethyltriazole
SMILESCCc1cn(CC(C)(C)C)nn1
InChIInChI=1S/C9H17N3/c1-5-8-6-12(11-10-8)7-9(2,3)4/h6H,5,7H2,1-4H3
InChIKeyLZRGCMRQZHZPTK-UHFFFAOYSA-N
XLogP1.89
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-methyl-1H-1,2,3-triazol-4-yl)ethan-1-amine
CID 62757243
Ethenyl-oxido-[8-(4-propan-2-yltriazol-1-yl)octylimino]azanium
CID 151830008
2-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]propan-2-amine
CID 64003978
2-(1-methyl-1H-1,2,3-triazol-4-yl)acetonitrile
CID 68122379
2-(1-ethyl-1H-1,2,3-triazol-4-yl)ethan-1-amine
CID 83635332
1-(3-Methylbut-2-enyl)-4-pentyltriazole
CID 145979958
1-(3-Methylbut-2-enyl)-4-propyltriazole
CID 145988656
1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-propyltriazole
CID 145988905
1-(3-Methylbut-2-enyl)-4-octyltriazole
CID 145988988
1-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-propyltriazole
CID 145991671
N-[2-(1-ethyltriazol-4-yl)ethyl]-N-methylprop-2-yn-1-amine
CID 155545712
4-Ethyl-1-(2-fluoroethyl)triazole
CID 58251782

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-4-ethyltriazole?
The IUPAC name of 1-(2,2-dimethylpropyl)-4-ethyltriazole (CID 58459526) is 1-(2,2-dimethylpropyl)-4-ethyltriazole.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-4-ethyltriazole?
The canonical SMILES for 1-(2,2-dimethylpropyl)-4-ethyltriazole is CCc1cn(CC(C)(C)C)nn1.
What is the InChIKey of 1-(2,2-dimethylpropyl)-4-ethyltriazole?
The InChIKey is LZRGCMRQZHZPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3/c1-5-8-6-12(11-10-8)7-9(2,3)4/h6H,5,7H2,1-4H3.
What are the key properties of 1-(2,2-dimethylpropyl)-4-ethyltriazole?
1-(2,2-dimethylpropyl)-4-ethyltriazole has a molecular weight of 167.26 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-4-ethyltriazole is sourced from PubChem (CID 58459526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).