1-[1-(1,2,4-triazol-1-yl)butyl]-1,2,4-triazole

C8H12N6 — CID 3746523

IUPAC1-[1-(1,2,4-triazol-1-yl)butyl]-1,2,4-triazole
SMILESCCCC(n1cncn1)n1cncn1
InChIInChI=1S/C8H12N6/c1-2-3-8(13-6-9-4-11-13)14-7-10-5-12-14/h4-8H,2-3H2,1H3
InChIKeyOSAIANGJJYWDRD-UHFFFAOYSA-N
MW192.23 g/mol
LogP0.72
Rot. Bonds4

About 1-[1-(1,2,4-triazol-1-yl)butyl]-1,2,4-triazole

1-[1-(1,2,4-triazol-1-yl)butyl]-1,2,4-triazole (PubChem CID 3746523) has the molecular formula C8H12N6 and a molecular weight of 192.23 g/mol. Its IUPAC name is 1-[1-(1,2,4-triazol-1-yl)butyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[1-(1,2,4-triazol-1-yl)butyl]-1,2,4-triazole
PubChem CID3746523
Molecular FormulaC8H12N6
Molecular Weight192.23 g/mol
Exact Mass192.11
IUPAC Name1-[1-(1,2,4-triazol-1-yl)butyl]-1,2,4-triazole
SMILESCCCC(n1cncn1)n1cncn1
InChIInChI=1S/C8H12N6/c1-2-3-8(13-6-9-4-11-13)14-7-10-5-12-14/h4-8H,2-3H2,1H3
InChIKeyOSAIANGJJYWDRD-UHFFFAOYSA-N
XLogP0.72
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.23
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,2,4-triazol-1-yl)butyl]-1,2,4-triazole?
The IUPAC name of 1-[1-(1,2,4-triazol-1-yl)butyl]-1,2,4-triazole (CID 3746523) is 1-[1-(1,2,4-triazol-1-yl)butyl]-1,2,4-triazole.
What is the SMILES notation for 1-[1-(1,2,4-triazol-1-yl)butyl]-1,2,4-triazole?
The canonical SMILES for 1-[1-(1,2,4-triazol-1-yl)butyl]-1,2,4-triazole is CCCC(n1cncn1)n1cncn1.
What is the InChIKey of 1-[1-(1,2,4-triazol-1-yl)butyl]-1,2,4-triazole?
The InChIKey is OSAIANGJJYWDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6/c1-2-3-8(13-6-9-4-11-13)14-7-10-5-12-14/h4-8H,2-3H2,1H3.
What are the key properties of 1-[1-(1,2,4-triazol-1-yl)butyl]-1,2,4-triazole?
1-[1-(1,2,4-triazol-1-yl)butyl]-1,2,4-triazole has a molecular weight of 192.23 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,2,4-triazol-1-yl)butyl]-1,2,4-triazole is sourced from PubChem (CID 3746523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).