5-N-[(4-chlorophenyl)methyl]-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine

C16H15ClN6 — CID 112950465

IUPAC5-N-[(4-chlorophenyl)methyl]-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESClc1ccc(CNc2cnnc(NCc3ccccn3)n2)cc1
InChIInChI=1S/C16H15ClN6/c17-13-6-4-12(5-7-13)9-19-15-11-21-23-16(22-15)20-10-14-3-1-2-8-18-14/h1-8,11H,9-10H2,(H2,19,20,22,23)
InChIKeyZQMPMZXLDROWRX-UHFFFAOYSA-N
MW326.79 g/mol
LogP3.14
Rot. Bonds6

About 5-N-[(4-chlorophenyl)methyl]-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine

5-N-[(4-chlorophenyl)methyl]-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112950465) has the molecular formula C16H15ClN6 and a molecular weight of 326.79 g/mol. Its IUPAC name is 5-N-[(4-chlorophenyl)methyl]-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-[(4-chlorophenyl)methyl]-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112950465
Molecular FormulaC16H15ClN6
Molecular Weight326.79 g/mol
Exact Mass326.10
IUPAC Name5-N-[(4-chlorophenyl)methyl]-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESClc1ccc(CNc2cnnc(NCc3ccccn3)n2)cc1
InChIInChI=1S/C16H15ClN6/c17-13-6-4-12(5-7-13)9-19-15-11-21-23-16(22-15)20-10-14-3-1-2-8-18-14/h1-8,11H,9-10H2,(H2,19,20,22,23)
InChIKeyZQMPMZXLDROWRX-UHFFFAOYSA-N
XLogP3.14
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.79
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-N-[(4-methylphenyl)methyl]-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112948548
3-N-pentyl-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112951881
3-N-[2-(dimethylamino)ethyl]-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944912
5-N-(3-phenylpropyl)-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952032
5-N-[(4-chlorophenyl)methyl]-3-N-(furan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112947351
3-N-(2-bromophenyl)-5-N-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950573
3-N-(4-methylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112951894
3-N-benzyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112947704
5-N-(pyridin-2-ylmethyl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951910
3-N-[(4-chlorophenyl)methyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938721
3-N-(2-morpholin-4-ylethyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112945265
3-N-[2-(4-chlorophenyl)ethyl]-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952800

Frequently Asked Questions

What is the IUPAC name of 5-N-[(4-chlorophenyl)methyl]-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-[(4-chlorophenyl)methyl]-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine (CID 112950465) is 5-N-[(4-chlorophenyl)methyl]-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-[(4-chlorophenyl)methyl]-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-[(4-chlorophenyl)methyl]-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine is Clc1ccc(CNc2cnnc(NCc3ccccn3)n2)cc1.
What is the InChIKey of 5-N-[(4-chlorophenyl)methyl]-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is ZQMPMZXLDROWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6/c17-13-6-4-12(5-7-13)9-19-15-11-21-23-16(22-15)20-10-14-3-1-2-8-18-14/h1-8,11H,9-10H2,(H2,19,20,22,23).
What are the key properties of 5-N-[(4-chlorophenyl)methyl]-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
5-N-[(4-chlorophenyl)methyl]-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 326.79 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(4-chlorophenyl)methyl]-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112950465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).