1-(3-methylhexyl)tetrazole

C8H16N4 — CID 57142943

IUPAC1-(3-methylhexyl)tetrazole
SMILESCCCC(C)CCn1cnnn1
InChIInChI=1S/C8H16N4/c1-3-4-8(2)5-6-12-7-9-10-11-12/h7-8H,3-6H2,1-2H3
InChIKeyKUIAEDHTBDBRDV-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.50
Rot. Bonds5

About 1-(3-methylhexyl)tetrazole

1-(3-methylhexyl)tetrazole (PubChem CID 57142943) has the molecular formula C8H16N4 and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-(3-methylhexyl)tetrazole.

Molecular Properties

Compound Name1-(3-methylhexyl)tetrazole
PubChem CID57142943
Molecular FormulaC8H16N4
Molecular Weight168.24 g/mol
Exact Mass168.14
IUPAC Name1-(3-methylhexyl)tetrazole
SMILESCCCC(C)CCn1cnnn1
InChIInChI=1S/C8H16N4/c1-3-4-8(2)5-6-12-7-9-10-11-12/h7-8H,3-6H2,1-2H3
InChIKeyKUIAEDHTBDBRDV-UHFFFAOYSA-N
XLogP1.50
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylhexyl)tetrazole?
The IUPAC name of 1-(3-methylhexyl)tetrazole (CID 57142943) is 1-(3-methylhexyl)tetrazole.
What is the SMILES notation for 1-(3-methylhexyl)tetrazole?
The canonical SMILES for 1-(3-methylhexyl)tetrazole is CCCC(C)CCn1cnnn1.
What is the InChIKey of 1-(3-methylhexyl)tetrazole?
The InChIKey is KUIAEDHTBDBRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4/c1-3-4-8(2)5-6-12-7-9-10-11-12/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-(3-methylhexyl)tetrazole?
1-(3-methylhexyl)tetrazole has a molecular weight of 168.24 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylhexyl)tetrazole is sourced from PubChem (CID 57142943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).