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

C19H20FN5O — CID 112949963

IUPAC5-N-[(4-fluorophenyl)methyl]-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)Oc1ccccc1Nc1nncc(NCc2ccc(F)cc2)n1
InChIInChI=1S/C19H20FN5O/c1-13(2)26-17-6-4-3-5-16(17)23-19-24-18(12-22-25-19)21-11-14-7-9-15(20)10-8-14/h3-10,12-13H,11H2,1-2H3,(H2,21,23,24,25)
InChIKeySMEJMTVPQVEOIE-UHFFFAOYSA-N
MW353.40 g/mol
LogP4.15
Rot. Bonds7

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

5-N-[(4-fluorophenyl)methyl]-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112949963) has the molecular formula C19H20FN5O and a molecular weight of 353.40 g/mol. Its IUPAC name is 5-N-[(4-fluorophenyl)methyl]-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-[(4-fluorophenyl)methyl]-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112949963
Molecular FormulaC19H20FN5O
Molecular Weight353.40 g/mol
Exact Mass353.17
IUPAC Name5-N-[(4-fluorophenyl)methyl]-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)Oc1ccccc1Nc1nncc(NCc2ccc(F)cc2)n1
InChIInChI=1S/C19H20FN5O/c1-13(2)26-17-6-4-3-5-16(17)23-19-24-18(12-22-25-19)21-11-14-7-9-15(20)10-8-14/h3-10,12-13H,11H2,1-2H3,(H2,21,23,24,25)
InChIKeySMEJMTVPQVEOIE-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-(4-fluorophenyl)ethyl]-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112953842
3-N-(2-chlorophenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949944
3-N-[(4-fluorophenyl)methyl]-5-N-(2-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112950162
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112951509
5-N-(2-propan-2-yloxyphenyl)-3-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112967777
5-N-[(4-fluorophenyl)methyl]-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949865
3-N-(2-methoxyethyl)-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112943601
3-N-(3-fluorophenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949989
3-N-(2-fluorophenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952545
5-N-(2-propan-2-yloxyphenyl)-3-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964848
3-N-(2-bromophenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948672
5-N-[(4-fluorophenyl)methyl]-3-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938520

Frequently Asked Questions

What is the IUPAC name of 5-N-[(4-fluorophenyl)methyl]-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-[(4-fluorophenyl)methyl]-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine (CID 112949963) is 5-N-[(4-fluorophenyl)methyl]-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-[(4-fluorophenyl)methyl]-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-[(4-fluorophenyl)methyl]-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine is CC(C)Oc1ccccc1Nc1nncc(NCc2ccc(F)cc2)n1.
What is the InChIKey of 5-N-[(4-fluorophenyl)methyl]-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is SMEJMTVPQVEOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O/c1-13(2)26-17-6-4-3-5-16(17)23-19-24-18(12-22-25-19)21-11-14-7-9-15(20)10-8-14/h3-10,12-13H,11H2,1-2H3,(H2,21,23,24,25).
What are the key properties of 5-N-[(4-fluorophenyl)methyl]-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine?
5-N-[(4-fluorophenyl)methyl]-3-N-(2-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 5-N-[(4-fluorophenyl)methyl]-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112949963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).