1-tert-butyl-4-(2-methylpentan-2-yl)triazole

C12H23N3 — CID 123716234

IUPAC1-tert-butyl-4-(2-methylpentan-2-yl)triazole
SMILESCCCC(C)(C)c1cn(C(C)(C)C)nn1
InChIInChI=1S/C12H23N3/c1-7-8-12(5,6)10-9-15(14-13-10)11(2,3)4/h9H,7-8H2,1-6H3
InChIKeyHPURDKLAMZAUOQ-UHFFFAOYSA-N
MW209.34 g/mol
LogP3.11
Rot. Bonds3

About 1-tert-butyl-4-(2-methylpentan-2-yl)triazole

1-tert-butyl-4-(2-methylpentan-2-yl)triazole (PubChem CID 123716234) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is 1-tert-butyl-4-(2-methylpentan-2-yl)triazole.

Molecular Properties

Compound Name1-tert-butyl-4-(2-methylpentan-2-yl)triazole
PubChem CID123716234
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC Name1-tert-butyl-4-(2-methylpentan-2-yl)triazole
SMILESCCCC(C)(C)c1cn(C(C)(C)C)nn1
InChIInChI=1S/C12H23N3/c1-7-8-12(5,6)10-9-15(14-13-10)11(2,3)4/h9H,7-8H2,1-6H3
InChIKeyHPURDKLAMZAUOQ-UHFFFAOYSA-N
XLogP3.11
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-tert-butyl-4-(2-methylpentan-2-yl)triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-tert-butyl-4-(3-methylheptan-3-yl)triazole
CID 139427991
bis(1,4-ditert-butyltriazole);methane
CID 158842263
1-(2-methylhexan-2-yl)-4-(2,4,4-trimethylhexan-2-yl)triazole
CID 176985068
1,4-bis(2,4,4-trimethylpentan-2-yl)triazole
CID 123345375
1-[(1-tert-butyltriazol-4-yl)methylamino]-2-methylpentan-2-ol
CID 103527240
2,5-ditert-butyltetrazole;bis(1,4-ditert-butyltriazole)
CID 158597391
(1-tert-butyltriazol-4-yl)-trimethylsilane
CID 15802956
2-(4-tert-butyltriazol-1-yl)propane-2-thiol
CID 170097807
ethyl 1-tert-butyltriazole-4-carboxylate
CID 13399237
N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylpropan-2-amine
CID 103398443
N-[(1-tert-butyltriazol-4-yl)methyl]hydroxylamine
CID 103399314
1-butan-2-yl-4-(2-methylpentan-2-yl)imidazole
CID 174706124

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(2-methylpentan-2-yl)triazole?
The IUPAC name of 1-tert-butyl-4-(2-methylpentan-2-yl)triazole (CID 123716234) is 1-tert-butyl-4-(2-methylpentan-2-yl)triazole.
What is the SMILES notation for 1-tert-butyl-4-(2-methylpentan-2-yl)triazole?
The canonical SMILES for 1-tert-butyl-4-(2-methylpentan-2-yl)triazole is CCCC(C)(C)c1cn(C(C)(C)C)nn1.
What is the InChIKey of 1-tert-butyl-4-(2-methylpentan-2-yl)triazole?
The InChIKey is HPURDKLAMZAUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3/c1-7-8-12(5,6)10-9-15(14-13-10)11(2,3)4/h9H,7-8H2,1-6H3.
What are the key properties of 1-tert-butyl-4-(2-methylpentan-2-yl)triazole?
1-tert-butyl-4-(2-methylpentan-2-yl)triazole has a molecular weight of 209.34 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(2-methylpentan-2-yl)triazole is sourced from PubChem (CID 123716234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).