3-(3,3-dimethylbutan-2-yl)-5-methyl-1H-1,2,4-triazole;5-(2,2-dimethylpropyl)-2-methylidene-1H-pyridine

C20H34N4 — CID 161405044

IUPAC3-(3,3-dimethylbutan-2-yl)-5-methyl-1H-1,2,4-triazole;5-(2,2-dimethylpropyl)-2-methylidene-1H-pyridine
SMILESC=C1C=CC(CC(C)(C)C)=CN1.Cc1nc(C(C)C(C)(C)C)n[nH]1
InChIInChI=1S/C11H17N.C9H17N3/c1-9-5-6-10(8-12-9)7-11(2,3)4;1-6(9(3,4)5)8-10-7(2)11-12-8/h5-6,8,12H,1,7H2,2-4H3;6H,1-5H3,(H,10,11,12)
InChIKeyVUSQAPOOHLRLTL-UHFFFAOYSA-N
MW330.52 g/mol
LogP5.24
Rot. Bonds2

About 3-(3,3-dimethylbutan-2-yl)-5-methyl-1H-1,2,4-triazole;5-(2,2-dimethylpropyl)-2-methylidene-1H-pyridine

3-(3,3-dimethylbutan-2-yl)-5-methyl-1H-1,2,4-triazole;5-(2,2-dimethylpropyl)-2-methylidene-1H-pyridine (PubChem CID 161405044) has the molecular formula C20H34N4 and a molecular weight of 330.52 g/mol. Its IUPAC name is 3-(3,3-dimethylbutan-2-yl)-5-methyl-1H-1,2,4-triazole;5-(2,2-dimethylpropyl)-2-methylidene-1H-pyridine.

Molecular Properties

Compound Name3-(3,3-dimethylbutan-2-yl)-5-methyl-1H-1,2,4-triazole;5-(2,2-dimethylpropyl)-2-methylidene-1H-pyridine
PubChem CID161405044
Molecular FormulaC20H34N4
Molecular Weight330.52 g/mol
Exact Mass330.28
IUPAC Name3-(3,3-dimethylbutan-2-yl)-5-methyl-1H-1,2,4-triazole;5-(2,2-dimethylpropyl)-2-methylidene-1H-pyridine
SMILESC=C1C=CC(CC(C)(C)C)=CN1.Cc1nc(C(C)C(C)(C)C)n[nH]1
InChIInChI=1S/C11H17N.C9H17N3/c1-9-5-6-10(8-12-9)7-11(2,3)4;1-6(9(3,4)5)8-10-7(2)11-12-8/h5-6,8,12H,1,7H2,2-4H3;6H,1-5H3,(H,10,11,12)
InChIKeyVUSQAPOOHLRLTL-UHFFFAOYSA-N
XLogP5.24
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.52
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dihydropyridin-6-ylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)cyclohexa-1,3-dien-1-amine
CID 68029945
ethane;2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1,8a-dihydroquinoline
CID 142265870
lawrencium;2-methyl-6-(5-methyl-1H-1,2,4-triazol-3-yl)-1H-azepine
CID 145598548
5-[5-methyl-4-(propylamino)cyclohexa-1,3-dien-1-yl]-1H-1,2,4-triazol-3-amine
CID 154972606
3-(3,3-dimethylbutan-2-yl)-5-methyl-1H-1,2,4-triazole;5-(2,2-dimethylpropyl)-2-methylidene-1H-pyridine;methane
CID 157798237
2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1,8a-dihydroquinoline
CID 142265871
2-methyl-6-(5-methyl-1H-1,2,4-triazol-3-yl)-1H-azepine
CID 145598549

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutan-2-yl)-5-methyl-1H-1,2,4-triazole;5-(2,2-dimethylpropyl)-2-methylidene-1H-pyridine?
The IUPAC name of 3-(3,3-dimethylbutan-2-yl)-5-methyl-1H-1,2,4-triazole;5-(2,2-dimethylpropyl)-2-methylidene-1H-pyridine (CID 161405044) is 3-(3,3-dimethylbutan-2-yl)-5-methyl-1H-1,2,4-triazole;5-(2,2-dimethylpropyl)-2-methylidene-1H-pyridine.
What is the SMILES notation for 3-(3,3-dimethylbutan-2-yl)-5-methyl-1H-1,2,4-triazole;5-(2,2-dimethylpropyl)-2-methylidene-1H-pyridine?
The canonical SMILES for 3-(3,3-dimethylbutan-2-yl)-5-methyl-1H-1,2,4-triazole;5-(2,2-dimethylpropyl)-2-methylidene-1H-pyridine is C=C1C=CC(CC(C)(C)C)=CN1.Cc1nc(C(C)C(C)(C)C)n[nH]1.
What is the InChIKey of 3-(3,3-dimethylbutan-2-yl)-5-methyl-1H-1,2,4-triazole;5-(2,2-dimethylpropyl)-2-methylidene-1H-pyridine?
The InChIKey is VUSQAPOOHLRLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N.C9H17N3/c1-9-5-6-10(8-12-9)7-11(2,3)4;1-6(9(3,4)5)8-10-7(2)11-12-8/h5-6,8,12H,1,7H2,2-4H3;6H,1-5H3,(H,10,11,12).
What are the key properties of 3-(3,3-dimethylbutan-2-yl)-5-methyl-1H-1,2,4-triazole;5-(2,2-dimethylpropyl)-2-methylidene-1H-pyridine?
3-(3,3-dimethylbutan-2-yl)-5-methyl-1H-1,2,4-triazole;5-(2,2-dimethylpropyl)-2-methylidene-1H-pyridine has a molecular weight of 330.52 g/mol, XLogP of 5.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutan-2-yl)-5-methyl-1H-1,2,4-triazole;5-(2,2-dimethylpropyl)-2-methylidene-1H-pyridine is sourced from PubChem (CID 161405044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).