5-[4-(1H-1,2,4-triazol-5-yl)butyl]-1H-1,2,4-triazole

C8H12N6 — CID 91481225

IUPAC5-[4-(1H-1,2,4-triazol-5-yl)butyl]-1H-1,2,4-triazole
SMILESc1n[nH]c(CCCCc2ncn[nH]2)n1
InChIInChI=1S/C8H12N6/c1(3-7-9-5-11-13-7)2-4-8-10-6-12-14-8/h5-6H,1-4H2,(H,9,11,13)(H,10,12,14)
InChIKeyYBEQMBOBWUJWTB-UHFFFAOYSA-N
MW192.23 g/mol
LogP0.49
Rot. Bonds5

About 5-[4-(1H-1,2,4-triazol-5-yl)butyl]-1H-1,2,4-triazole

5-[4-(1H-1,2,4-triazol-5-yl)butyl]-1H-1,2,4-triazole (PubChem CID 91481225) has the molecular formula C8H12N6 and a molecular weight of 192.23 g/mol. Its IUPAC name is 5-[4-(1H-1,2,4-triazol-5-yl)butyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[4-(1H-1,2,4-triazol-5-yl)butyl]-1H-1,2,4-triazole
PubChem CID91481225
Molecular FormulaC8H12N6
Molecular Weight192.23 g/mol
Exact Mass192.11
IUPAC Name5-[4-(1H-1,2,4-triazol-5-yl)butyl]-1H-1,2,4-triazole
SMILESc1n[nH]c(CCCCc2ncn[nH]2)n1
InChIInChI=1S/C8H12N6/c1(3-7-9-5-11-13-7)2-4-8-10-6-12-14-8/h5-6H,1-4H2,(H,9,11,13)(H,10,12,14)
InChIKeyYBEQMBOBWUJWTB-UHFFFAOYSA-N
XLogP0.49
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.23
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-[4-(1H-1,2,4-triazol-5-yl)butyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[4-(1H-1,2,4-triazol-5-yl)butyl]-1H-1,2,4-triazole (CID 91481225) is 5-[4-(1H-1,2,4-triazol-5-yl)butyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[4-(1H-1,2,4-triazol-5-yl)butyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[4-(1H-1,2,4-triazol-5-yl)butyl]-1H-1,2,4-triazole is c1n[nH]c(CCCCc2ncn[nH]2)n1.
What is the InChIKey of 5-[4-(1H-1,2,4-triazol-5-yl)butyl]-1H-1,2,4-triazole?
The InChIKey is YBEQMBOBWUJWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6/c1(3-7-9-5-11-13-7)2-4-8-10-6-12-14-8/h5-6H,1-4H2,(H,9,11,13)(H,10,12,14).
What are the key properties of 5-[4-(1H-1,2,4-triazol-5-yl)butyl]-1H-1,2,4-triazole?
5-[4-(1H-1,2,4-triazol-5-yl)butyl]-1H-1,2,4-triazole has a molecular weight of 192.23 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1H-1,2,4-triazol-5-yl)butyl]-1H-1,2,4-triazole is sourced from PubChem (CID 91481225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).