5-N-(3-methylbutyl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine

C17H25N5 — CID 112958548

IUPAC5-N-(3-methylbutyl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)CCNc1cnnc(NCCCc2ccccc2)n1
InChIInChI=1S/C17H25N5/c1-14(2)10-12-18-16-13-20-22-17(21-16)19-11-6-9-15-7-4-3-5-8-15/h3-5,7-8,13-14H,6,9-12H2,1-2H3,(H2,18,19,21,22)
InChIKeyUNSGOEPKTYUPAC-UHFFFAOYSA-N
MW299.42 g/mol
LogP3.37
Rot. Bonds9

About 5-N-(3-methylbutyl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine

5-N-(3-methylbutyl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112958548) has the molecular formula C17H25N5 and a molecular weight of 299.42 g/mol. Its IUPAC name is 5-N-(3-methylbutyl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(3-methylbutyl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
PubChem CID112958548
Molecular FormulaC17H25N5
Molecular Weight299.42 g/mol
Exact Mass299.21
IUPAC Name5-N-(3-methylbutyl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)CCNc1cnnc(NCCCc2ccccc2)n1
InChIInChI=1S/C17H25N5/c1-14(2)10-12-18-16-13-20-22-17(21-16)19-11-6-9-15-7-4-3-5-8-15/h3-5,7-8,13-14H,6,9-12H2,1-2H3,(H2,18,19,21,22)
InChIKeyUNSGOEPKTYUPAC-UHFFFAOYSA-N
XLogP3.37
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 53.37
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

3-N-(3-phenylpropyl)-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938364
3-N-(1-phenylethyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112949082
3-N-[3-(dimethylamino)propyl]-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112945648
3-N,5-N-bis(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952784
3-N-[2-(3-methoxyphenyl)ethyl]-5-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine
CID 112954242
5-N-(3-phenylpropyl)-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952032
3-N-(2-phenylethyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938729
5-N-(3-phenylpropyl)-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112958492
3-N-(1-phenylethyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112949051
3-N-(3,5-dimethylphenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112958457
5-N-(4-methoxyphenyl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112958597
3-N-(2-methoxyethyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112943506

Frequently Asked Questions

What is the IUPAC name of 5-N-(3-methylbutyl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(3-methylbutyl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine (CID 112958548) is 5-N-(3-methylbutyl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(3-methylbutyl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(3-methylbutyl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine is CC(C)CCNc1cnnc(NCCCc2ccccc2)n1.
What is the InChIKey of 5-N-(3-methylbutyl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is UNSGOEPKTYUPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5/c1-14(2)10-12-18-16-13-20-22-17(21-16)19-11-6-9-15-7-4-3-5-8-15/h3-5,7-8,13-14H,6,9-12H2,1-2H3,(H2,18,19,21,22).
What are the key properties of 5-N-(3-methylbutyl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine?
5-N-(3-methylbutyl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 299.42 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3-methylbutyl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112958548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).