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

C7H15N5 — CID 66275140

IUPAC3-N-pentyl-1H-1,2,4-triazole-3,5-diamine
SMILESCCCCCNc1n[nH]c(N)n1
InChIInChI=1S/C7H15N5/c1-2-3-4-5-9-7-10-6(8)11-12-7/h2-5H2,1H3,(H4,8,9,10,11,12)
InChIKeyLGOHJYIMAFWODI-UHFFFAOYSA-N
MW169.23 g/mol
LogP0.99
Rot. Bonds5

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

3-N-pentyl-1H-1,2,4-triazole-3,5-diamine (PubChem CID 66275140) has the molecular formula C7H15N5 and a molecular weight of 169.23 g/mol. Its IUPAC name is 3-N-pentyl-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-pentyl-1H-1,2,4-triazole-3,5-diamine
PubChem CID66275140
Molecular FormulaC7H15N5
Molecular Weight169.23 g/mol
Exact Mass169.13
IUPAC Name3-N-pentyl-1H-1,2,4-triazole-3,5-diamine
SMILESCCCCCNc1n[nH]c(N)n1
InChIInChI=1S/C7H15N5/c1-2-3-4-5-9-7-10-6(8)11-12-7/h2-5H2,1H3,(H4,8,9,10,11,12)
InChIKeyLGOHJYIMAFWODI-UHFFFAOYSA-N
XLogP0.99
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 50.99
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-pentyl-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-pentyl-1H-1,2,4-triazole-3,5-diamine (CID 66275140) is 3-N-pentyl-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-pentyl-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-pentyl-1H-1,2,4-triazole-3,5-diamine is CCCCCNc1n[nH]c(N)n1.
What is the InChIKey of 3-N-pentyl-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is LGOHJYIMAFWODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N5/c1-2-3-4-5-9-7-10-6(8)11-12-7/h2-5H2,1H3,(H4,8,9,10,11,12).
What are the key properties of 3-N-pentyl-1H-1,2,4-triazole-3,5-diamine?
3-N-pentyl-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 169.23 g/mol, XLogP of 0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-pentyl-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 66275140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).