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

C20H23N5 — CID 112949082

IUPAC3-N-(1-phenylethyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
SMILESCC(Nc1nncc(NCCCc2ccccc2)n1)c1ccccc1
InChIInChI=1S/C20H23N5/c1-16(18-12-6-3-7-13-18)23-20-24-19(15-22-25-20)21-14-8-11-17-9-4-2-5-10-17/h2-7,9-10,12-13,15-16H,8,11,14H2,1H3,(H2,21,23,24,25)
InChIKeyXUGQNZSEVWBJTL-UHFFFAOYSA-N
MW333.44 g/mol
LogP4.09
Rot. Bonds8

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

3-N-(1-phenylethyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112949082) has the molecular formula C20H23N5 and a molecular weight of 333.44 g/mol. Its IUPAC name is 3-N-(1-phenylethyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(1-phenylethyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
PubChem CID112949082
Molecular FormulaC20H23N5
Molecular Weight333.44 g/mol
Exact Mass333.20
IUPAC Name3-N-(1-phenylethyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
SMILESCC(Nc1nncc(NCCCc2ccccc2)n1)c1ccccc1
InChIInChI=1S/C20H23N5/c1-16(18-12-6-3-7-13-18)23-20-24-19(15-22-25-20)21-14-8-11-17-9-4-2-5-10-17/h2-7,9-10,12-13,15-16H,8,11,14H2,1H3,(H2,21,23,24,25)
InChIKeyXUGQNZSEVWBJTL-UHFFFAOYSA-N
XLogP4.09
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 54.09
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-(1-phenylethyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112949051
5-N-(3-methylbutyl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112958548
3-N-(3-phenylpropyl)-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938364
5-N-[(3-methylphenyl)methyl]-3-N-(1-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112948202
3-N-[3-(dimethylamino)propyl]-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112945648
6-methyl-2-N-(1-phenylethyl)-4-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 112916763
5-N-(3-phenylpropyl)-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112958492
3-N-(3,5-dimethylphenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112958457
3-N,5-N-bis(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952784
3-N-(2,6-dichlorophenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112958531
5-N-(3-phenylpropyl)-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952032
3-N-(2,6-difluorophenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112958542

Frequently Asked Questions

What is the IUPAC name of 3-N-(1-phenylethyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(1-phenylethyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine (CID 112949082) is 3-N-(1-phenylethyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(1-phenylethyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(1-phenylethyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine is CC(Nc1nncc(NCCCc2ccccc2)n1)c1ccccc1.
What is the InChIKey of 3-N-(1-phenylethyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is XUGQNZSEVWBJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5/c1-16(18-12-6-3-7-13-18)23-20-24-19(15-22-25-20)21-14-8-11-17-9-4-2-5-10-17/h2-7,9-10,12-13,15-16H,8,11,14H2,1H3,(H2,21,23,24,25).
What are the key properties of 3-N-(1-phenylethyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine?
3-N-(1-phenylethyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 333.44 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1-phenylethyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112949082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).