5-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine

C15H15ClF3N5O — CID 112944687

IUPAC5-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESFC(F)(F)c1cc(Nc2cnnc(NCC3CCCO3)n2)ccc1Cl
InChIInChI=1S/C15H15ClF3N5O/c16-12-4-3-9(6-11(12)15(17,18)19)22-13-8-21-24-14(23-13)20-7-10-2-1-5-25-10/h3-4,6,8,10H,1-2,5,7H2,(H2,20,22,23,24)
InChIKeyUZPGMGBYXUBILH-UHFFFAOYSA-N
MW373.77 g/mol
LogP3.88
Rot. Bonds5

About 5-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine

5-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112944687) has the molecular formula C15H15ClF3N5O and a molecular weight of 373.77 g/mol. Its IUPAC name is 5-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112944687
Molecular FormulaC15H15ClF3N5O
Molecular Weight373.77 g/mol
Exact Mass373.09
IUPAC Name5-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESFC(F)(F)c1cc(Nc2cnnc(NCC3CCCO3)n2)ccc1Cl
InChIInChI=1S/C15H15ClF3N5O/c16-12-4-3-9(6-11(12)15(17,18)19)22-13-8-21-24-14(23-13)20-7-10-2-1-5-25-10/h3-4,6,8,10H,1-2,5,7H2,(H2,20,22,23,24)
InChIKeyUZPGMGBYXUBILH-UHFFFAOYSA-N
XLogP3.88
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.77
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine with MolForge

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Related Compounds

4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112912741
5-N-(4-chlorophenyl)-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944629
4-chloro-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)aniline
CID 43082564
5-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-[(2-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948179
3-N-(3-chlorophenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944446
5-N-tert-butyl-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944587
5-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944667
5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944669
5-N-[(2-chlorophenyl)methyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944542
5-N-(2-ethylphenyl)-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944614
5-N-(2,6-diethylphenyl)-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944621
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(oxolan-2-ylmethylamino)pyridine-4-carboxamide
CID 109167633

Frequently Asked Questions

What is the IUPAC name of 5-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine (CID 112944687) is 5-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine is FC(F)(F)c1cc(Nc2cnnc(NCC3CCCO3)n2)ccc1Cl.
What is the InChIKey of 5-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is UZPGMGBYXUBILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3N5O/c16-12-4-3-9(6-11(12)15(17,18)19)22-13-8-21-24-14(23-13)20-7-10-2-1-5-25-10/h3-4,6,8,10H,1-2,5,7H2,(H2,20,22,23,24).
What are the key properties of 5-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
5-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 373.77 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112944687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).