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

C15H18ClN5O — CID 112944542

IUPAC5-N-[(2-chlorophenyl)methyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESClc1ccccc1CNc1cnnc(NCC2CCCO2)n1
InChIInChI=1S/C15H18ClN5O/c16-13-6-2-1-4-11(13)8-17-14-10-19-21-15(20-14)18-9-12-5-3-7-22-12/h1-2,4,6,10,12H,3,5,7-9H2,(H2,17,18,20,21)
InChIKeyOFKJGFICRUKSGR-UHFFFAOYSA-N
MW319.80 g/mol
LogP2.73
Rot. Bonds6

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

5-N-[(2-chlorophenyl)methyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112944542) has the molecular formula C15H18ClN5O and a molecular weight of 319.80 g/mol. Its IUPAC name is 5-N-[(2-chlorophenyl)methyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-[(2-chlorophenyl)methyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112944542
Molecular FormulaC15H18ClN5O
Molecular Weight319.80 g/mol
Exact Mass319.12
IUPAC Name5-N-[(2-chlorophenyl)methyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESClc1ccccc1CNc1cnnc(NCC2CCCO2)n1
InChIInChI=1S/C15H18ClN5O/c16-13-6-2-1-4-11(13)8-17-14-10-19-21-15(20-14)18-9-12-5-3-7-22-12/h1-2,4,6,10,12H,3,5,7-9H2,(H2,17,18,20,21)
InChIKeyOFKJGFICRUKSGR-UHFFFAOYSA-N
XLogP2.73
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.80
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-N-[(2-chlorophenyl)methyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine with MolForge

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Related Compounds

5-N-(2-ethylphenyl)-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944614
3-N-[(2-chlorophenyl)methyl]-5-N-cyclopentyl-1,2,4-triazine-3,5-diamine
CID 112941447
5-N-[(2-chlorophenyl)methyl]-3-N-cyclopentyl-1,2,4-triazine-3,5-diamine
CID 112941638
3-N-[(2-chlorophenyl)methyl]-5-N-cycloheptyl-1,2,4-triazine-3,5-diamine
CID 112950361
5-N-(oxolan-2-ylmethyl)-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944366
5-N-(4-chlorophenyl)-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944629
5-N-(2,6-diethylphenyl)-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944621
5-N-[(2-chlorophenyl)methyl]-3-N-cyclohexyl-1,2,4-triazine-3,5-diamine
CID 112942394
5-N-[(2-chlorophenyl)methyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940485
5-N-tert-butyl-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944587
3-N-(2-methylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944420
3-N-(3-chlorophenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944446

Frequently Asked Questions

What is the IUPAC name of 5-N-[(2-chlorophenyl)methyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-[(2-chlorophenyl)methyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine (CID 112944542) is 5-N-[(2-chlorophenyl)methyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-[(2-chlorophenyl)methyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-[(2-chlorophenyl)methyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine is Clc1ccccc1CNc1cnnc(NCC2CCCO2)n1.
What is the InChIKey of 5-N-[(2-chlorophenyl)methyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is OFKJGFICRUKSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5O/c16-13-6-2-1-4-11(13)8-17-14-10-19-21-15(20-14)18-9-12-5-3-7-22-12/h1-2,4,6,10,12H,3,5,7-9H2,(H2,17,18,20,21).
What are the key properties of 5-N-[(2-chlorophenyl)methyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
5-N-[(2-chlorophenyl)methyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 319.80 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(2-chlorophenyl)methyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112944542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).