5-N-butyl-6-chloro-1,2,4-triazine-3,5-diamine

C7H12ClN5 — CID 118535190

IUPAC5-N-butyl-6-chloro-1,2,4-triazine-3,5-diamine
SMILESCCCCNc1nc(N)nnc1Cl
InChIInChI=1S/C7H12ClN5/c1-2-3-4-10-6-5(8)12-13-7(9)11-6/h2-4H2,1H3,(H3,9,10,11,13)
InChIKeyNWTCICIYOCCVGK-UHFFFAOYSA-N
MW201.66 g/mol
LogP1.32
Rot. Bonds4

About 5-N-butyl-6-chloro-1,2,4-triazine-3,5-diamine

5-N-butyl-6-chloro-1,2,4-triazine-3,5-diamine (PubChem CID 118535190) has the molecular formula C7H12ClN5 and a molecular weight of 201.66 g/mol. Its IUPAC name is 5-N-butyl-6-chloro-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-butyl-6-chloro-1,2,4-triazine-3,5-diamine
PubChem CID118535190
Molecular FormulaC7H12ClN5
Molecular Weight201.66 g/mol
Exact Mass201.08
IUPAC Name5-N-butyl-6-chloro-1,2,4-triazine-3,5-diamine
SMILESCCCCNc1nc(N)nnc1Cl
InChIInChI=1S/C7H12ClN5/c1-2-3-4-10-6-5(8)12-13-7(9)11-6/h2-4H2,1H3,(H3,9,10,11,13)
InChIKeyNWTCICIYOCCVGK-UHFFFAOYSA-N
XLogP1.32
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.66
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-N-butyl-6-chloro-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-butyl-6-chloro-1,2,4-triazine-3,5-diamine (CID 118535190) is 5-N-butyl-6-chloro-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-butyl-6-chloro-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-butyl-6-chloro-1,2,4-triazine-3,5-diamine is CCCCNc1nc(N)nnc1Cl.
What is the InChIKey of 5-N-butyl-6-chloro-1,2,4-triazine-3,5-diamine?
The InChIKey is NWTCICIYOCCVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClN5/c1-2-3-4-10-6-5(8)12-13-7(9)11-6/h2-4H2,1H3,(H3,9,10,11,13).
What are the key properties of 5-N-butyl-6-chloro-1,2,4-triazine-3,5-diamine?
5-N-butyl-6-chloro-1,2,4-triazine-3,5-diamine has a molecular weight of 201.66 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-butyl-6-chloro-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 118535190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).