5-N-benzyl-3-N-butyl-5-N-phenyl-1,2,4-triazine-3,5-diamine

C20H23N5 — CID 112940224

IUPAC5-N-benzyl-3-N-butyl-5-N-phenyl-1,2,4-triazine-3,5-diamine
SMILESCCCCNc1nncc(N(Cc2ccccc2)c2ccccc2)n1
InChIInChI=1S/C20H23N5/c1-2-3-14-21-20-23-19(15-22-24-20)25(18-12-8-5-9-13-18)16-17-10-6-4-7-11-17/h4-13,15H,2-3,14,16H2,1H3,(H,21,23,24)
InChIKeyBYPWKQZANBAQQF-UHFFFAOYSA-N
MW333.44 g/mol
LogP4.42
Rot. Bonds8

About 5-N-benzyl-3-N-butyl-5-N-phenyl-1,2,4-triazine-3,5-diamine

5-N-benzyl-3-N-butyl-5-N-phenyl-1,2,4-triazine-3,5-diamine (PubChem CID 112940224) has the molecular formula C20H23N5 and a molecular weight of 333.44 g/mol. Its IUPAC name is 5-N-benzyl-3-N-butyl-5-N-phenyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-benzyl-3-N-butyl-5-N-phenyl-1,2,4-triazine-3,5-diamine
PubChem CID112940224
Molecular FormulaC20H23N5
Molecular Weight333.44 g/mol
Exact Mass333.20
IUPAC Name5-N-benzyl-3-N-butyl-5-N-phenyl-1,2,4-triazine-3,5-diamine
SMILESCCCCNc1nncc(N(Cc2ccccc2)c2ccccc2)n1
InChIInChI=1S/C20H23N5/c1-2-3-14-21-20-23-19(15-22-24-20)25(18-12-8-5-9-13-18)16-17-10-6-4-7-11-17/h4-13,15H,2-3,14,16H2,1H3,(H,21,23,24)
InChIKeyBYPWKQZANBAQQF-UHFFFAOYSA-N
XLogP4.42
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-N-benzyl-3-N-[3-(dimethylamino)propyl]-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112945733
5-N-benzyl-3-N-[(4-fluorophenyl)methyl]-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112950148
3-N-[3-(dimethylamino)propyl]-5-N-ethyl-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112945679
5-N-benzyl-3-N-(2-methylphenyl)-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112961909
5-N-benzyl-3-N,3-N-diethyl-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112958395
5-N-ethyl-3-N-[(3-methylphenyl)methyl]-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112948446
3-N-benzyl-5-N,5-N-diethyl-1,2,4-triazine-3,5-diamine
CID 112947736
3-N-(3-phenylpropyl)-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938364
5-N-ethyl-3-N-[(2-methoxyphenyl)methyl]-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112950941
3-N-ethyl-5-N-pentyl-3-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112959814
5-N-benzyl-5-N-ethyl-3-N-(furan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112947355
N-benzyl-3-(4-methylpiperazin-1-yl)-N-phenyl-1,2,4-triazin-5-amine
CID 112946090

Frequently Asked Questions

What is the IUPAC name of 5-N-benzyl-3-N-butyl-5-N-phenyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-benzyl-3-N-butyl-5-N-phenyl-1,2,4-triazine-3,5-diamine (CID 112940224) is 5-N-benzyl-3-N-butyl-5-N-phenyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-benzyl-3-N-butyl-5-N-phenyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-benzyl-3-N-butyl-5-N-phenyl-1,2,4-triazine-3,5-diamine is CCCCNc1nncc(N(Cc2ccccc2)c2ccccc2)n1.
What is the InChIKey of 5-N-benzyl-3-N-butyl-5-N-phenyl-1,2,4-triazine-3,5-diamine?
The InChIKey is BYPWKQZANBAQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5/c1-2-3-14-21-20-23-19(15-22-24-20)25(18-12-8-5-9-13-18)16-17-10-6-4-7-11-17/h4-13,15H,2-3,14,16H2,1H3,(H,21,23,24).
What are the key properties of 5-N-benzyl-3-N-butyl-5-N-phenyl-1,2,4-triazine-3,5-diamine?
5-N-benzyl-3-N-butyl-5-N-phenyl-1,2,4-triazine-3,5-diamine has a molecular weight of 333.44 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-benzyl-3-N-butyl-5-N-phenyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112940224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).