3-N-[(3-methylphenyl)methyl]-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine

C14H17N5 — CID 112939503

IUPAC3-N-[(3-methylphenyl)methyl]-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
SMILESC=CCNc1cnnc(NCc2cccc(C)c2)n1
InChIInChI=1S/C14H17N5/c1-3-7-15-13-10-17-19-14(18-13)16-9-12-6-4-5-11(2)8-12/h3-6,8,10H,1,7,9H2,2H3,(H2,15,16,18,19)
InChIKeyGHKZIZAYJAQWIW-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.39
Rot. Bonds6

About 3-N-[(3-methylphenyl)methyl]-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine

3-N-[(3-methylphenyl)methyl]-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine (PubChem CID 112939503) has the molecular formula C14H17N5 and a molecular weight of 255.32 g/mol. Its IUPAC name is 3-N-[(3-methylphenyl)methyl]-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[(3-methylphenyl)methyl]-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
PubChem CID112939503
Molecular FormulaC14H17N5
Molecular Weight255.32 g/mol
Exact Mass255.15
IUPAC Name3-N-[(3-methylphenyl)methyl]-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
SMILESC=CCNc1cnnc(NCc2cccc(C)c2)n1
InChIInChI=1S/C14H17N5/c1-3-7-15-13-10-17-19-14(18-13)16-9-12-6-4-5-11(2)8-12/h3-6,8,10H,1,7,9H2,2H3,(H2,15,16,18,19)
InChIKeyGHKZIZAYJAQWIW-UHFFFAOYSA-N
XLogP2.39
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.39
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-[(3-methylphenyl)methyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940479
5-N-benzyl-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
CID 112939697
5-N-prop-2-enyl-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112939516
5-N-(3,5-dimethylphenyl)-3-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948441
4-N-[(3-methylphenyl)methyl]-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 112882676
3-N-prop-2-enyl-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112939712
5-N-[(3-methylphenyl)methyl]-3-N-(1-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112948202
3-N-prop-2-enyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112939713
5-N-(3-methoxyphenyl)-3-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948471
5-N-(4-chloro-2-methylphenyl)-3-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948462
3-N-(2-ethyl-6-methylphenyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
CID 112939584
3-N-(2-methoxy-5-methylphenyl)-5-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948307

Frequently Asked Questions

What is the IUPAC name of 3-N-[(3-methylphenyl)methyl]-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[(3-methylphenyl)methyl]-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine (CID 112939503) is 3-N-[(3-methylphenyl)methyl]-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[(3-methylphenyl)methyl]-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[(3-methylphenyl)methyl]-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine is C=CCNc1cnnc(NCc2cccc(C)c2)n1.
What is the InChIKey of 3-N-[(3-methylphenyl)methyl]-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine?
The InChIKey is GHKZIZAYJAQWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5/c1-3-7-15-13-10-17-19-14(18-13)16-9-12-6-4-5-11(2)8-12/h3-6,8,10H,1,7,9H2,2H3,(H2,15,16,18,19).
What are the key properties of 3-N-[(3-methylphenyl)methyl]-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine?
3-N-[(3-methylphenyl)methyl]-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine has a molecular weight of 255.32 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(3-methylphenyl)methyl]-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112939503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).