5-N-benzyl-6-chloro-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine

C17H16ClN5 — CID 102088421

IUPAC5-N-benzyl-6-chloro-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine
SMILESCN(c1ccccc1)c1nnc(Cl)c(NCc2ccccc2)n1
InChIInChI=1S/C17H16ClN5/c1-23(14-10-6-3-7-11-14)17-20-16(15(18)21-22-17)19-12-13-8-4-2-5-9-13/h2-11H,12H2,1H3,(H,19,20,22)
InChIKeySJWVSBGFSAUFCA-UHFFFAOYSA-N
MW325.80 g/mol
LogP3.90
Rot. Bonds5

About 5-N-benzyl-6-chloro-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine

5-N-benzyl-6-chloro-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine (PubChem CID 102088421) has the molecular formula C17H16ClN5 and a molecular weight of 325.80 g/mol. Its IUPAC name is 5-N-benzyl-6-chloro-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-benzyl-6-chloro-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine
PubChem CID102088421
Molecular FormulaC17H16ClN5
Molecular Weight325.80 g/mol
Exact Mass325.11
IUPAC Name5-N-benzyl-6-chloro-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine
SMILESCN(c1ccccc1)c1nnc(Cl)c(NCc2ccccc2)n1
InChIInChI=1S/C17H16ClN5/c1-23(14-10-6-3-7-11-14)17-20-16(15(18)21-22-17)19-12-13-8-4-2-5-9-13/h2-11H,12H2,1H3,(H,19,20,22)
InChIKeySJWVSBGFSAUFCA-UHFFFAOYSA-N
XLogP3.90
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-N-benzyl-6-chloro-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-benzyl-6-chloro-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine (CID 102088421) is 5-N-benzyl-6-chloro-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-benzyl-6-chloro-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-benzyl-6-chloro-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine is CN(c1ccccc1)c1nnc(Cl)c(NCc2ccccc2)n1.
What is the InChIKey of 5-N-benzyl-6-chloro-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine?
The InChIKey is SJWVSBGFSAUFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5/c1-23(14-10-6-3-7-11-14)17-20-16(15(18)21-22-17)19-12-13-8-4-2-5-9-13/h2-11H,12H2,1H3,(H,19,20,22).
What are the key properties of 5-N-benzyl-6-chloro-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine?
5-N-benzyl-6-chloro-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine has a molecular weight of 325.80 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-benzyl-6-chloro-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 102088421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).