3-N-butan-2-yl-5-N-pentyl-1,2,4-triazine-3,5-diamine

C12H23N5 — CID 112940921

IUPAC3-N-butan-2-yl-5-N-pentyl-1,2,4-triazine-3,5-diamine
SMILESCCCCCNc1cnnc(NC(C)CC)n1
InChIInChI=1S/C12H23N5/c1-4-6-7-8-13-11-9-14-17-12(16-11)15-10(3)5-2/h9-10H,4-8H2,1-3H3,(H2,13,15,16,17)
InChIKeyPBNSYNQDFYAKNY-UHFFFAOYSA-N
MW237.35 g/mol
LogP2.68
Rot. Bonds8

About 3-N-butan-2-yl-5-N-pentyl-1,2,4-triazine-3,5-diamine

3-N-butan-2-yl-5-N-pentyl-1,2,4-triazine-3,5-diamine (PubChem CID 112940921) has the molecular formula C12H23N5 and a molecular weight of 237.35 g/mol. Its IUPAC name is 3-N-butan-2-yl-5-N-pentyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-butan-2-yl-5-N-pentyl-1,2,4-triazine-3,5-diamine
PubChem CID112940921
Molecular FormulaC12H23N5
Molecular Weight237.35 g/mol
Exact Mass237.20
IUPAC Name3-N-butan-2-yl-5-N-pentyl-1,2,4-triazine-3,5-diamine
SMILESCCCCCNc1cnnc(NC(C)CC)n1
InChIInChI=1S/C12H23N5/c1-4-6-7-8-13-11-9-14-17-12(16-11)15-10(3)5-2/h9-10H,4-8H2,1-3H3,(H2,13,15,16,17)
InChIKeyPBNSYNQDFYAKNY-UHFFFAOYSA-N
XLogP2.68
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.68
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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Related Compounds

5-N-pentyl-3-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938570
3-N-(2-tert-butylphenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine
CID 112959821
3-N-butan-2-yl-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112940896
3-chloro-N-pentyl-1,2,4-triazin-5-amine
CID 114999369
5-N-butyl-3-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine
CID 112939983
5-N-tert-butyl-3-N-butyl-1,2,4-triazine-3,5-diamine
CID 112940141
3-N-butan-2-yl-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112940945
3-N-[(2-fluorophenyl)methyl]-5-N-pentyl-1,2,4-triazine-3,5-diamine
CID 112949746
3-N-(2-bromophenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine
CID 112959872
3-N-(2-chlorophenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine
CID 112959825
3-N-butan-2-yl-5-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112940958
3-N-butan-2-yl-5-N-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112940963

Frequently Asked Questions

What is the IUPAC name of 3-N-butan-2-yl-5-N-pentyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-butan-2-yl-5-N-pentyl-1,2,4-triazine-3,5-diamine (CID 112940921) is 3-N-butan-2-yl-5-N-pentyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-butan-2-yl-5-N-pentyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-butan-2-yl-5-N-pentyl-1,2,4-triazine-3,5-diamine is CCCCCNc1cnnc(NC(C)CC)n1.
What is the InChIKey of 3-N-butan-2-yl-5-N-pentyl-1,2,4-triazine-3,5-diamine?
The InChIKey is PBNSYNQDFYAKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5/c1-4-6-7-8-13-11-9-14-17-12(16-11)15-10(3)5-2/h9-10H,4-8H2,1-3H3,(H2,13,15,16,17).
What are the key properties of 3-N-butan-2-yl-5-N-pentyl-1,2,4-triazine-3,5-diamine?
3-N-butan-2-yl-5-N-pentyl-1,2,4-triazine-3,5-diamine has a molecular weight of 237.35 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-butan-2-yl-5-N-pentyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112940921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).