3-tert-butyl-4H-pyrazole;1-tert-butyl-1,2,4-triazole

C13H23N5 — CID 159959105

IUPAC3-tert-butyl-4H-pyrazole;1-tert-butyl-1,2,4-triazole
SMILESCC(C)(C)C1=NN=CC1.CC(C)(C)n1cncn1
InChIInChI=1S/C7H12N2.C6H11N3/c1-7(2,3)6-4-5-8-9-6;1-6(2,3)9-5-7-4-8-9/h5H,4H2,1-3H3;4-5H,1-3H3
InChIKeyODCBSLXDDYYMFR-UHFFFAOYSA-N
MW249.36 g/mol
LogP2.90
Rot. Bonds

About 3-tert-butyl-4H-pyrazole;1-tert-butyl-1,2,4-triazole

3-tert-butyl-4H-pyrazole;1-tert-butyl-1,2,4-triazole (PubChem CID 159959105) has the molecular formula C13H23N5 and a molecular weight of 249.36 g/mol. Its IUPAC name is 3-tert-butyl-4H-pyrazole;1-tert-butyl-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-4H-pyrazole;1-tert-butyl-1,2,4-triazole
PubChem CID159959105
Molecular FormulaC13H23N5
Molecular Weight249.36 g/mol
Exact Mass249.20
IUPAC Name3-tert-butyl-4H-pyrazole;1-tert-butyl-1,2,4-triazole
SMILESCC(C)(C)C1=NN=CC1.CC(C)(C)n1cncn1
InChIInChI=1S/C7H12N2.C6H11N3/c1-7(2,3)6-4-5-8-9-6;1-6(2,3)9-5-7-4-8-9/h5H,4H2,1-3H3;4-5H,1-3H3
InChIKeyODCBSLXDDYYMFR-UHFFFAOYSA-N
XLogP2.90
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-tert-butyl-5-methyl-1,2,4-triazole;1-tert-butyl-1,2,4-triazole
CID 161434506
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CID 140668472
1-(2,3,3,4-tetramethylpentan-2-yl)-1,2,4-triazole
CID 170045826
N,3-dimethyl-3-(1,2,4-triazol-1-yl)butan-2-amine
CID 130614573
2-methyl-1-(4-propan-2-ylphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 3686146
4-tert-butylmorpholine;4-tert-butyl-1,3-oxazole;1-tert-butylpiperazine;1-tert-butyl-1,2,4-triazole;2,2-dimethylpropane;piperidine
CID 158982796
2-methyl-2-(1,2,4-triazol-1-yl)propanehydrazide
CID 2764118
2-pyridin-3-yl-2-(1,2,4-triazol-1-yl)propan-1-amine
CID 82506560
1-tert-butylimidazole;1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butyl-1,2,4-triazole;4-tert-butyl-1,2,4-triazole;methane
CID 158606239
2-tert-butyl-1,3-dioxane;2-tert-butyl-1,3-dioxolane;2-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;1-tert-butyltetrazole;1-tert-butyl-1,2,4-triazole;ethane
CID 158419048
3-phenoxy-3-(1,2,4-triazol-1-yl)butan-2-one
CID 163491531
3-(4-chlorophenyl)-5-[2-(1,2,4-triazol-1-yl)propan-2-yl]-1,2,4-oxadiazole
CID 110170511

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4H-pyrazole;1-tert-butyl-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-4H-pyrazole;1-tert-butyl-1,2,4-triazole (CID 159959105) is 3-tert-butyl-4H-pyrazole;1-tert-butyl-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-4H-pyrazole;1-tert-butyl-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-4H-pyrazole;1-tert-butyl-1,2,4-triazole is CC(C)(C)C1=NN=CC1.CC(C)(C)n1cncn1.
What is the InChIKey of 3-tert-butyl-4H-pyrazole;1-tert-butyl-1,2,4-triazole?
The InChIKey is ODCBSLXDDYYMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2.C6H11N3/c1-7(2,3)6-4-5-8-9-6;1-6(2,3)9-5-7-4-8-9/h5H,4H2,1-3H3;4-5H,1-3H3.
What are the key properties of 3-tert-butyl-4H-pyrazole;1-tert-butyl-1,2,4-triazole?
3-tert-butyl-4H-pyrazole;1-tert-butyl-1,2,4-triazole has a molecular weight of 249.36 g/mol, XLogP of 2.90, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4H-pyrazole;1-tert-butyl-1,2,4-triazole is sourced from PubChem (CID 159959105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).