1-(3-methylbutan-2-yl)tetrazole

C6H12N4 — CID 58125077

IUPAC1-(3-methylbutan-2-yl)tetrazole
SMILESCC(C)C(C)n1cnnn1
InChIInChI=1S/C6H12N4/c1-5(2)6(3)10-4-7-8-9-10/h4-6H,1-3H3
InChIKeyXJJHNZTXNPRTFG-UHFFFAOYSA-N
MW140.19 g/mol
LogP0.89
Rot. Bonds2

About 1-(3-methylbutan-2-yl)tetrazole

1-(3-methylbutan-2-yl)tetrazole (PubChem CID 58125077) has the molecular formula C6H12N4 and a molecular weight of 140.19 g/mol. Its IUPAC name is 1-(3-methylbutan-2-yl)tetrazole.

Molecular Properties

Compound Name1-(3-methylbutan-2-yl)tetrazole
PubChem CID58125077
Molecular FormulaC6H12N4
Molecular Weight140.19 g/mol
Exact Mass140.11
IUPAC Name1-(3-methylbutan-2-yl)tetrazole
SMILESCC(C)C(C)n1cnnn1
InChIInChI=1S/C6H12N4/c1-5(2)6(3)10-4-7-8-9-10/h4-6H,1-3H3
InChIKeyXJJHNZTXNPRTFG-UHFFFAOYSA-N
XLogP0.89
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutan-2-yl)tetrazole?
The IUPAC name of 1-(3-methylbutan-2-yl)tetrazole (CID 58125077) is 1-(3-methylbutan-2-yl)tetrazole.
What is the SMILES notation for 1-(3-methylbutan-2-yl)tetrazole?
The canonical SMILES for 1-(3-methylbutan-2-yl)tetrazole is CC(C)C(C)n1cnnn1.
What is the InChIKey of 1-(3-methylbutan-2-yl)tetrazole?
The InChIKey is XJJHNZTXNPRTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4/c1-5(2)6(3)10-4-7-8-9-10/h4-6H,1-3H3.
What are the key properties of 1-(3-methylbutan-2-yl)tetrazole?
1-(3-methylbutan-2-yl)tetrazole has a molecular weight of 140.19 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutan-2-yl)tetrazole is sourced from PubChem (CID 58125077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).