3-N-[(2-fluorophenyl)methyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine

C19H20FN5O — CID 112949802

IUPAC3-N-[(2-fluorophenyl)methyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)Oc1ccc(Nc2cnnc(NCc3ccccc3F)n2)cc1
InChIInChI=1S/C19H20FN5O/c1-13(2)26-16-9-7-15(8-10-16)23-18-12-22-25-19(24-18)21-11-14-5-3-4-6-17(14)20/h3-10,12-13H,11H2,1-2H3,(H2,21,23,24,25)
InChIKeyVRZVQDFTXRDDGS-UHFFFAOYSA-N
MW353.40 g/mol
LogP4.15
Rot. Bonds7

About 3-N-[(2-fluorophenyl)methyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine

3-N-[(2-fluorophenyl)methyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112949802) has the molecular formula C19H20FN5O and a molecular weight of 353.40 g/mol. Its IUPAC name is 3-N-[(2-fluorophenyl)methyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[(2-fluorophenyl)methyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112949802
Molecular FormulaC19H20FN5O
Molecular Weight353.40 g/mol
Exact Mass353.17
IUPAC Name3-N-[(2-fluorophenyl)methyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)Oc1ccc(Nc2cnnc(NCc3ccccc3F)n2)cc1
InChIInChI=1S/C19H20FN5O/c1-13(2)26-16-9-7-15(8-10-16)23-18-12-22-25-19(24-18)21-11-14-5-3-4-6-17(14)20/h3-10,12-13H,11H2,1-2H3,(H2,21,23,24,25)
InChIKeyVRZVQDFTXRDDGS-UHFFFAOYSA-N
XLogP4.15
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-[(2-chlorophenyl)methyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112950416
3-N-phenyl-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112961676
3-N-propan-2-yl-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112939023
3-N-(3-methoxypropyl)-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112943969
5-N-(4-methylphenyl)-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112962196
3-N-(4-ethoxyphenyl)-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967619
5-N-(4-propan-2-yloxyphenyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112967859
3-N-[(2-chlorophenyl)methyl]-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950390
3-N-[2-(2-fluorophenyl)ethyl]-5-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949549
N-[4-[[5-[(2-fluorophenyl)methylamino]-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112949650
5-N-(2-ethoxyphenyl)-3-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949798
5-N-(3,4-dimethoxyphenyl)-3-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953587

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2-fluorophenyl)methyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[(2-fluorophenyl)methyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine (CID 112949802) is 3-N-[(2-fluorophenyl)methyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[(2-fluorophenyl)methyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[(2-fluorophenyl)methyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine is CC(C)Oc1ccc(Nc2cnnc(NCc3ccccc3F)n2)cc1.
What is the InChIKey of 3-N-[(2-fluorophenyl)methyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is VRZVQDFTXRDDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O/c1-13(2)26-16-9-7-15(8-10-16)23-18-12-22-25-19(24-18)21-11-14-5-3-4-6-17(14)20/h3-10,12-13H,11H2,1-2H3,(H2,21,23,24,25).
What are the key properties of 3-N-[(2-fluorophenyl)methyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine?
3-N-[(2-fluorophenyl)methyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 353.40 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2-fluorophenyl)methyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112949802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).