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

C8H12N6 — CID 15877519

IUPAC1-[4-(1,2,4-triazol-1-yl)butyl]-1,2,4-triazole
SMILESc1ncn(CCCCn2cncn2)n1
InChIInChI=1S/C8H12N6/c1(3-13-7-9-5-11-13)2-4-14-8-10-6-12-14/h5-8H,1-4H2
InChIKeyQRCAYFMZDKAPGL-UHFFFAOYSA-N
MW192.23 g/mol
LogP0.35
Rot. Bonds5

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

1-[4-(1,2,4-triazol-1-yl)butyl]-1,2,4-triazole (PubChem CID 15877519) has the molecular formula C8H12N6 and a molecular weight of 192.23 g/mol. Its IUPAC name is 1-[4-(1,2,4-triazol-1-yl)butyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[4-(1,2,4-triazol-1-yl)butyl]-1,2,4-triazole
PubChem CID15877519
Molecular FormulaC8H12N6
Molecular Weight192.23 g/mol
Exact Mass192.11
IUPAC Name1-[4-(1,2,4-triazol-1-yl)butyl]-1,2,4-triazole
SMILESc1ncn(CCCCn2cncn2)n1
InChIInChI=1S/C8H12N6/c1(3-13-7-9-5-11-13)2-4-14-8-10-6-12-14/h5-8H,1-4H2
InChIKeyQRCAYFMZDKAPGL-UHFFFAOYSA-N
XLogP0.35
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.23
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,2,4-triazol-1-yl)butyl]-1,2,4-triazole?
The IUPAC name of 1-[4-(1,2,4-triazol-1-yl)butyl]-1,2,4-triazole (CID 15877519) is 1-[4-(1,2,4-triazol-1-yl)butyl]-1,2,4-triazole.
What is the SMILES notation for 1-[4-(1,2,4-triazol-1-yl)butyl]-1,2,4-triazole?
The canonical SMILES for 1-[4-(1,2,4-triazol-1-yl)butyl]-1,2,4-triazole is c1ncn(CCCCn2cncn2)n1.
What is the InChIKey of 1-[4-(1,2,4-triazol-1-yl)butyl]-1,2,4-triazole?
The InChIKey is QRCAYFMZDKAPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6/c1(3-13-7-9-5-11-13)2-4-14-8-10-6-12-14/h5-8H,1-4H2.
What are the key properties of 1-[4-(1,2,4-triazol-1-yl)butyl]-1,2,4-triazole?
1-[4-(1,2,4-triazol-1-yl)butyl]-1,2,4-triazole has a molecular weight of 192.23 g/mol, XLogP of 0.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,2,4-triazol-1-yl)butyl]-1,2,4-triazole is sourced from PubChem (CID 15877519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).