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

C16H14ClN5 — CID 112947608

IUPAC5-N-benzyl-3-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine
SMILESClc1ccccc1Nc1nncc(NCc2ccccc2)n1
InChIInChI=1S/C16H14ClN5/c17-13-8-4-5-9-14(13)20-16-21-15(11-19-22-16)18-10-12-6-2-1-3-7-12/h1-9,11H,10H2,(H2,18,20,21,22)
InChIKeyNYWGMAWRYRGZQG-UHFFFAOYSA-N
MW311.78 g/mol
LogP3.88
Rot. Bonds5

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

5-N-benzyl-3-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112947608) has the molecular formula C16H14ClN5 and a molecular weight of 311.78 g/mol. Its IUPAC name is 5-N-benzyl-3-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-benzyl-3-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112947608
Molecular FormulaC16H14ClN5
Molecular Weight311.78 g/mol
Exact Mass311.09
IUPAC Name5-N-benzyl-3-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine
SMILESClc1ccccc1Nc1nncc(NCc2ccccc2)n1
InChIInChI=1S/C16H14ClN5/c17-13-8-4-5-9-14(13)20-16-21-15(11-19-22-16)18-10-12-6-2-1-3-7-12/h1-9,11H,10H2,(H2,18,20,21,22)
InChIKeyNYWGMAWRYRGZQG-UHFFFAOYSA-N
XLogP3.88
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.78
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-(2-chlorophenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949944
3-N-(3-chloro-2-methylphenyl)-5-N-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950537
3-N-(2-bromophenyl)-5-N-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950573
5-N-[(2-chlorophenyl)methyl]-3-N-(2-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950247
3-N-(2-chlorophenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine
CID 112959825
5-N-benzyl-3-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112947618
5-N-benzyl-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112947589
5-N-benzyl-3-N-(4-bromophenyl)-1,2,4-triazine-3,5-diamine
CID 112947619
3-N-benzyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112947704
3-N-(2-fluorophenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952545
5-N-(2-bromophenyl)-3-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965815
3-N-(2-bromophenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948672

Frequently Asked Questions

What is the IUPAC name of 5-N-benzyl-3-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-benzyl-3-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine (CID 112947608) is 5-N-benzyl-3-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-benzyl-3-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-benzyl-3-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine is Clc1ccccc1Nc1nncc(NCc2ccccc2)n1.
What is the InChIKey of 5-N-benzyl-3-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is NYWGMAWRYRGZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5/c17-13-8-4-5-9-14(13)20-16-21-15(11-19-22-16)18-10-12-6-2-1-3-7-12/h1-9,11H,10H2,(H2,18,20,21,22).
What are the key properties of 5-N-benzyl-3-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine?
5-N-benzyl-3-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 311.78 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-benzyl-3-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112947608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).