3-N-butyl-1H-1,2,4-triazole-3,5-diamine

C6H13N5 — CID 66276226

IUPAC3-N-butyl-1H-1,2,4-triazole-3,5-diamine
SMILESCCCCNc1n[nH]c(N)n1
InChIInChI=1S/C6H13N5/c1-2-3-4-8-6-9-5(7)10-11-6/h2-4H2,1H3,(H4,7,8,9,10,11)
InChIKeyYIKRUEMBDJYHGO-UHFFFAOYSA-N
MW155.21 g/mol
LogP0.60
Rot. Bonds4

About 3-N-butyl-1H-1,2,4-triazole-3,5-diamine

3-N-butyl-1H-1,2,4-triazole-3,5-diamine (PubChem CID 66276226) has the molecular formula C6H13N5 and a molecular weight of 155.21 g/mol. Its IUPAC name is 3-N-butyl-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-butyl-1H-1,2,4-triazole-3,5-diamine
PubChem CID66276226
Molecular FormulaC6H13N5
Molecular Weight155.21 g/mol
Exact Mass155.12
IUPAC Name3-N-butyl-1H-1,2,4-triazole-3,5-diamine
SMILESCCCCNc1n[nH]c(N)n1
InChIInChI=1S/C6H13N5/c1-2-3-4-8-6-9-5(7)10-11-6/h2-4H2,1H3,(H4,7,8,9,10,11)
InChIKeyYIKRUEMBDJYHGO-UHFFFAOYSA-N
XLogP0.60
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.21
LogP ≤ 50.60
H-Bond Donors ≤ 53
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 3-N-butyl-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-butyl-1H-1,2,4-triazole-3,5-diamine (CID 66276226) is 3-N-butyl-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-butyl-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-butyl-1H-1,2,4-triazole-3,5-diamine is CCCCNc1n[nH]c(N)n1.
What is the InChIKey of 3-N-butyl-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is YIKRUEMBDJYHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N5/c1-2-3-4-8-6-9-5(7)10-11-6/h2-4H2,1H3,(H4,7,8,9,10,11).
What are the key properties of 3-N-butyl-1H-1,2,4-triazole-3,5-diamine?
3-N-butyl-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 155.21 g/mol, XLogP of 0.60, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-butyl-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 66276226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).