5-N-benzyl-3-N-(4-bromophenyl)-5-N-ethyl-1,2,4-triazine-3,5-diamine

C18H18BrN5 — CID 112951632

IUPAC5-N-benzyl-3-N-(4-bromophenyl)-5-N-ethyl-1,2,4-triazine-3,5-diamine
SMILESCCN(Cc1ccccc1)c1cnnc(Nc2ccc(Br)cc2)n1
InChIInChI=1S/C18H18BrN5/c1-2-24(13-14-6-4-3-5-7-14)17-12-20-23-18(22-17)21-16-10-8-15(19)9-11-16/h3-12H,2,13H2,1H3,(H,21,22,23)
InChIKeyMHZAJFSVFFCRMD-UHFFFAOYSA-N
MW384.28 g/mol
LogP4.40
Rot. Bonds6

About 5-N-benzyl-3-N-(4-bromophenyl)-5-N-ethyl-1,2,4-triazine-3,5-diamine

5-N-benzyl-3-N-(4-bromophenyl)-5-N-ethyl-1,2,4-triazine-3,5-diamine (PubChem CID 112951632) has the molecular formula C18H18BrN5 and a molecular weight of 384.28 g/mol. Its IUPAC name is 5-N-benzyl-3-N-(4-bromophenyl)-5-N-ethyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-benzyl-3-N-(4-bromophenyl)-5-N-ethyl-1,2,4-triazine-3,5-diamine
PubChem CID112951632
Molecular FormulaC18H18BrN5
Molecular Weight384.28 g/mol
Exact Mass383.07
IUPAC Name5-N-benzyl-3-N-(4-bromophenyl)-5-N-ethyl-1,2,4-triazine-3,5-diamine
SMILESCCN(Cc1ccccc1)c1cnnc(Nc2ccc(Br)cc2)n1
InChIInChI=1S/C18H18BrN5/c1-2-24(13-14-6-4-3-5-7-14)17-12-20-23-18(22-17)21-16-10-8-15(19)9-11-16/h3-12H,2,13H2,1H3,(H,21,22,23)
InChIKeyMHZAJFSVFFCRMD-UHFFFAOYSA-N
XLogP4.40
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-benzyl-5-N-ethyl-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951598
1-[4-[[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112951649
ethyl 4-[[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]amino]benzoate
CID 112951672
5-N-benzyl-5-N-ethyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112951674
5-N-benzyl-5-N-ethyl-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951614
5-N,5-N-diethyl-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112958215
5-N-benzyl-3-N-phenyl-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112959376
3-N-benzyl-5-N,5-N-diethyl-1,2,4-triazine-3,5-diamine
CID 112947736
5-N-benzyl-5-N-ethyl-3-N-(furan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112947355
5-N-benzyl-3-N-(4-methylphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112959379
5-N-benzyl-3-N-(4-bromophenyl)-1,2,4-triazine-3,5-diamine
CID 112947619
4-N-benzyl-4-N-ethyl-2-N-(4-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112918940

Frequently Asked Questions

What is the IUPAC name of 5-N-benzyl-3-N-(4-bromophenyl)-5-N-ethyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-benzyl-3-N-(4-bromophenyl)-5-N-ethyl-1,2,4-triazine-3,5-diamine (CID 112951632) is 5-N-benzyl-3-N-(4-bromophenyl)-5-N-ethyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-benzyl-3-N-(4-bromophenyl)-5-N-ethyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-benzyl-3-N-(4-bromophenyl)-5-N-ethyl-1,2,4-triazine-3,5-diamine is CCN(Cc1ccccc1)c1cnnc(Nc2ccc(Br)cc2)n1.
What is the InChIKey of 5-N-benzyl-3-N-(4-bromophenyl)-5-N-ethyl-1,2,4-triazine-3,5-diamine?
The InChIKey is MHZAJFSVFFCRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5/c1-2-24(13-14-6-4-3-5-7-14)17-12-20-23-18(22-17)21-16-10-8-15(19)9-11-16/h3-12H,2,13H2,1H3,(H,21,22,23).
What are the key properties of 5-N-benzyl-3-N-(4-bromophenyl)-5-N-ethyl-1,2,4-triazine-3,5-diamine?
5-N-benzyl-3-N-(4-bromophenyl)-5-N-ethyl-1,2,4-triazine-3,5-diamine has a molecular weight of 384.28 g/mol, XLogP of 4.40, 6 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-(4-bromophenyl)-5-N-ethyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112951632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).