1-[2-(triazol-1-ylmethyl)butyl]tetrazole

C8H13N7 — CID 57063637

IUPAC1-[2-(triazol-1-ylmethyl)butyl]tetrazole
SMILESCCC(Cn1ccnn1)Cn1cnnn1
InChIInChI=1S/C8H13N7/c1-2-8(5-14-4-3-9-12-14)6-15-7-10-11-13-15/h3-4,7-8H,2,5-6H2,1H3
InChIKeyWCQFYLQFJHMZRF-UHFFFAOYSA-N
MW207.24 g/mol
LogP-0.01
Rot. Bonds5

About 1-[2-(triazol-1-ylmethyl)butyl]tetrazole

1-[2-(triazol-1-ylmethyl)butyl]tetrazole (PubChem CID 57063637) has the molecular formula C8H13N7 and a molecular weight of 207.24 g/mol. Its IUPAC name is 1-[2-(triazol-1-ylmethyl)butyl]tetrazole.

Molecular Properties

Compound Name1-[2-(triazol-1-ylmethyl)butyl]tetrazole
PubChem CID57063637
Molecular FormulaC8H13N7
Molecular Weight207.24 g/mol
Exact Mass207.12
IUPAC Name1-[2-(triazol-1-ylmethyl)butyl]tetrazole
SMILESCCC(Cn1ccnn1)Cn1cnnn1
InChIInChI=1S/C8H13N7/c1-2-8(5-14-4-3-9-12-14)6-15-7-10-11-13-15/h3-4,7-8H,2,5-6H2,1H3
InChIKeyWCQFYLQFJHMZRF-UHFFFAOYSA-N
XLogP-0.01
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.24
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(triazol-1-ylmethyl)butyl]tetrazole?
The IUPAC name of 1-[2-(triazol-1-ylmethyl)butyl]tetrazole (CID 57063637) is 1-[2-(triazol-1-ylmethyl)butyl]tetrazole.
What is the SMILES notation for 1-[2-(triazol-1-ylmethyl)butyl]tetrazole?
The canonical SMILES for 1-[2-(triazol-1-ylmethyl)butyl]tetrazole is CCC(Cn1ccnn1)Cn1cnnn1.
What is the InChIKey of 1-[2-(triazol-1-ylmethyl)butyl]tetrazole?
The InChIKey is WCQFYLQFJHMZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N7/c1-2-8(5-14-4-3-9-12-14)6-15-7-10-11-13-15/h3-4,7-8H,2,5-6H2,1H3.
What are the key properties of 1-[2-(triazol-1-ylmethyl)butyl]tetrazole?
1-[2-(triazol-1-ylmethyl)butyl]tetrazole has a molecular weight of 207.24 g/mol, XLogP of -0.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(triazol-1-ylmethyl)butyl]tetrazole is sourced from PubChem (CID 57063637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).