5-N-benzyl-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine

C13H15N5 — CID 112939697

IUPAC5-N-benzyl-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
SMILESC=CCNc1nncc(NCc2ccccc2)n1
InChIInChI=1S/C13H15N5/c1-2-8-14-13-17-12(10-16-18-13)15-9-11-6-4-3-5-7-11/h2-7,10H,1,8-9H2,(H2,14,15,17,18)
InChIKeyFQGRNMBHSVFIOZ-UHFFFAOYSA-N
MW241.30 g/mol
LogP2.08
Rot. Bonds6

About 5-N-benzyl-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine

5-N-benzyl-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine (PubChem CID 112939697) has the molecular formula C13H15N5 and a molecular weight of 241.30 g/mol. Its IUPAC name is 5-N-benzyl-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-benzyl-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
PubChem CID112939697
Molecular FormulaC13H15N5
Molecular Weight241.30 g/mol
Exact Mass241.13
IUPAC Name5-N-benzyl-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
SMILESC=CCNc1nncc(NCc2ccccc2)n1
InChIInChI=1S/C13H15N5/c1-2-8-14-13-17-12(10-16-18-13)15-9-11-6-4-3-5-7-11/h2-7,10H,1,8-9H2,(H2,14,15,17,18)
InChIKeyFQGRNMBHSVFIOZ-UHFFFAOYSA-N
XLogP2.08
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.30
LogP ≤ 52.08
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

3-N-prop-2-enyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112939713
3-N-prop-2-enyl-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112939712
5-N-prop-2-enyl-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112939516
3-N-benzyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112947704
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
5-N-benzyl-3-N-(4-bromophenyl)-1,2,4-triazine-3,5-diamine
CID 112947619
5-N-benzyl-3-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112947608
3-N,5-N-bis(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952784
5-N-benzyl-3-N-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112947662
5-N-(3-bromophenyl)-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
CID 112939838
5-N-benzyl-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112947589

Frequently Asked Questions

What is the IUPAC name of 5-N-benzyl-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-benzyl-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine (CID 112939697) is 5-N-benzyl-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-benzyl-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-benzyl-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine is C=CCNc1nncc(NCc2ccccc2)n1.
What is the InChIKey of 5-N-benzyl-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine?
The InChIKey is FQGRNMBHSVFIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5/c1-2-8-14-13-17-12(10-16-18-13)15-9-11-6-4-3-5-7-11/h2-7,10H,1,8-9H2,(H2,14,15,17,18).
What are the key properties of 5-N-benzyl-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine?
5-N-benzyl-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine has a molecular weight of 241.30 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-benzyl-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112939697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).