3-N-prop-2-enyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine

C12H14N6 — CID 112939713

IUPAC3-N-prop-2-enyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESC=CCNc1nncc(NCc2ccncc2)n1
InChIInChI=1S/C12H14N6/c1-2-5-14-12-17-11(9-16-18-12)15-8-10-3-6-13-7-4-10/h2-4,6-7,9H,1,5,8H2,(H2,14,15,17,18)
InChIKeyRKMYFHMNMYOVAG-UHFFFAOYSA-N
MW242.29 g/mol
LogP1.48
Rot. Bonds6

About 3-N-prop-2-enyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine

3-N-prop-2-enyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112939713) has the molecular formula C12H14N6 and a molecular weight of 242.29 g/mol. Its IUPAC name is 3-N-prop-2-enyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-prop-2-enyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112939713
Molecular FormulaC12H14N6
Molecular Weight242.29 g/mol
Exact Mass242.13
IUPAC Name3-N-prop-2-enyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESC=CCNc1nncc(NCc2ccncc2)n1
InChIInChI=1S/C12H14N6/c1-2-5-14-12-17-11(9-16-18-12)15-8-10-3-6-13-7-4-10/h2-4,6-7,9H,1,5,8H2,(H2,14,15,17,18)
InChIKeyRKMYFHMNMYOVAG-UHFFFAOYSA-N
XLogP1.48
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.29
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-N-benzyl-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
CID 112939697
3-N-prop-2-enyl-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112939712
3-N-benzyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112947704
5-N-prop-2-enyl-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112939516
5-N-butyl-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112939909
3-N-[(3-methylphenyl)methyl]-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
CID 112939503
3-N-prop-2-enyl-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938292
3-N-(4-tert-butylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952544
3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112943141
3-N-(2-fluorophenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952545
3-N-(2,3-dimethylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952533
3-N-(2-bromo-4-methylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952596

Frequently Asked Questions

What is the IUPAC name of 3-N-prop-2-enyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-prop-2-enyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine (CID 112939713) is 3-N-prop-2-enyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-prop-2-enyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-prop-2-enyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine is C=CCNc1nncc(NCc2ccncc2)n1.
What is the InChIKey of 3-N-prop-2-enyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is RKMYFHMNMYOVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6/c1-2-5-14-12-17-11(9-16-18-12)15-8-10-3-6-13-7-4-10/h2-4,6-7,9H,1,5,8H2,(H2,14,15,17,18).
What are the key properties of 3-N-prop-2-enyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine?
3-N-prop-2-enyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 242.29 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-prop-2-enyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112939713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).