3-N-(4-tert-butylphenyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine

C16H21N5 — CID 112939591

IUPAC3-N-(4-tert-butylphenyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
SMILESC=CCNc1cnnc(Nc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C16H21N5/c1-5-10-17-14-11-18-21-15(20-14)19-13-8-6-12(7-9-13)16(2,3)4/h5-9,11H,1,10H2,2-4H3,(H2,17,19,20,21)
InChIKeyMUZOOICXNAHFEZ-UHFFFAOYSA-N
MW283.38 g/mol
LogP3.51
Rot. Bonds5

About 3-N-(4-tert-butylphenyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine

3-N-(4-tert-butylphenyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine (PubChem CID 112939591) has the molecular formula C16H21N5 and a molecular weight of 283.38 g/mol. Its IUPAC name is 3-N-(4-tert-butylphenyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(4-tert-butylphenyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
PubChem CID112939591
Molecular FormulaC16H21N5
Molecular Weight283.38 g/mol
Exact Mass283.18
IUPAC Name3-N-(4-tert-butylphenyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
SMILESC=CCNc1cnnc(Nc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C16H21N5/c1-5-10-17-14-11-18-21-15(20-14)19-13-8-6-12(7-9-13)16(2,3)4/h5-9,11H,1,10H2,2-4H3,(H2,17,19,20,21)
InChIKeyMUZOOICXNAHFEZ-UHFFFAOYSA-N
XLogP3.51
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-N-butyl-3-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine
CID 112939983
3-N-(4-tert-butylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952544
3-N-(4-tert-butylphenyl)-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963483
3-N-prop-2-enyl-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938292
3-N-(4-tert-butylphenyl)-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953432
5-N-(4-tert-butylphenyl)-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112962070
3-N-(4-tert-butylphenyl)-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954163
3-N-(2,3-dichlorophenyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
CID 112939663
3-N-(4-tert-butylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965353
3-N-(2-ethyl-6-methylphenyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
CID 112939584
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951368
5-N-prop-2-enyl-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112939516

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-tert-butylphenyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(4-tert-butylphenyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine (CID 112939591) is 3-N-(4-tert-butylphenyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(4-tert-butylphenyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(4-tert-butylphenyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine is C=CCNc1cnnc(Nc2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of 3-N-(4-tert-butylphenyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine?
The InChIKey is MUZOOICXNAHFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5/c1-5-10-17-14-11-18-21-15(20-14)19-13-8-6-12(7-9-13)16(2,3)4/h5-9,11H,1,10H2,2-4H3,(H2,17,19,20,21).
What are the key properties of 3-N-(4-tert-butylphenyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine?
3-N-(4-tert-butylphenyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine has a molecular weight of 283.38 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-tert-butylphenyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112939591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).