N,N'-bis(1H-1,2,4-triazol-5-yl)butane-1,4-diamine

C8H14N8 — CID 59248684

IUPACN,N'-bis(1H-1,2,4-triazol-5-yl)butane-1,4-diamine
SMILESc1n[nH]c(NCCCCNc2ncn[nH]2)n1
InChIInChI=1S/C8H14N8/c1(3-9-7-11-5-13-15-7)2-4-10-8-12-6-14-16-8/h5-6H,1-4H2,(H2,9,11,13,15)(H2,10,12,14,16)
InChIKeyTYVYZVFHHVFYET-UHFFFAOYSA-N
MW222.26 g/mol
LogP0.23
Rot. Bonds7

About N,N'-bis(1H-1,2,4-triazol-5-yl)butane-1,4-diamine

N,N'-bis(1H-1,2,4-triazol-5-yl)butane-1,4-diamine (PubChem CID 59248684) has the molecular formula C8H14N8 and a molecular weight of 222.26 g/mol. Its IUPAC name is N,N'-bis(1H-1,2,4-triazol-5-yl)butane-1,4-diamine.

Molecular Properties

Compound NameN,N'-bis(1H-1,2,4-triazol-5-yl)butane-1,4-diamine
PubChem CID59248684
Molecular FormulaC8H14N8
Molecular Weight222.26 g/mol
Exact Mass222.13
IUPAC NameN,N'-bis(1H-1,2,4-triazol-5-yl)butane-1,4-diamine
SMILESc1n[nH]c(NCCCCNc2ncn[nH]2)n1
InChIInChI=1S/C8H14N8/c1(3-9-7-11-5-13-15-7)2-4-10-8-12-6-14-16-8/h5-6H,1-4H2,(H2,9,11,13,15)(H2,10,12,14,16)
InChIKeyTYVYZVFHHVFYET-UHFFFAOYSA-N
XLogP0.23
TPSA107.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 50.23
H-Bond Donors ≤ 54
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 N,N'-bis(1H-1,2,4-triazol-5-yl)butane-1,4-diamine?
The IUPAC name of N,N'-bis(1H-1,2,4-triazol-5-yl)butane-1,4-diamine (CID 59248684) is N,N'-bis(1H-1,2,4-triazol-5-yl)butane-1,4-diamine.
What is the SMILES notation for N,N'-bis(1H-1,2,4-triazol-5-yl)butane-1,4-diamine?
The canonical SMILES for N,N'-bis(1H-1,2,4-triazol-5-yl)butane-1,4-diamine is c1n[nH]c(NCCCCNc2ncn[nH]2)n1.
What is the InChIKey of N,N'-bis(1H-1,2,4-triazol-5-yl)butane-1,4-diamine?
The InChIKey is TYVYZVFHHVFYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N8/c1(3-9-7-11-5-13-15-7)2-4-10-8-12-6-14-16-8/h5-6H,1-4H2,(H2,9,11,13,15)(H2,10,12,14,16).
What are the key properties of N,N'-bis(1H-1,2,4-triazol-5-yl)butane-1,4-diamine?
N,N'-bis(1H-1,2,4-triazol-5-yl)butane-1,4-diamine has a molecular weight of 222.26 g/mol, XLogP of 0.23, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(1H-1,2,4-triazol-5-yl)butane-1,4-diamine is sourced from PubChem (CID 59248684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).