5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine

C18H16FN5O2 — CID 112950157

IUPAC5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESFc1ccc(CNc2nncc(Nc3ccc4c(c3)OCCO4)n2)cc1
InChIInChI=1S/C18H16FN5O2/c19-13-3-1-12(2-4-13)10-20-18-23-17(11-21-24-18)22-14-5-6-15-16(9-14)26-8-7-25-15/h1-6,9,11H,7-8,10H2,(H2,20,22,23,24)
InChIKeyRFXXHGONFLQYKA-UHFFFAOYSA-N
MW353.36 g/mol
LogP3.14
Rot. Bonds5

About 5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine

5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112950157) has the molecular formula C18H16FN5O2 and a molecular weight of 353.36 g/mol. Its IUPAC name is 5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
PubChem CID112950157
Molecular FormulaC18H16FN5O2
Molecular Weight353.36 g/mol
Exact Mass353.13
IUPAC Name5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESFc1ccc(CNc2nncc(Nc3ccc4c(c3)OCCO4)n2)cc1
InChIInChI=1S/C18H16FN5O2/c19-13-3-1-12(2-4-13)10-20-18-23-17(11-21-24-18)22-14-5-6-15-16(9-14)26-8-7-25-15/h1-6,9,11H,7-8,10H2,(H2,20,22,23,24)
InChIKeyRFXXHGONFLQYKA-UHFFFAOYSA-N
XLogP3.14
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-N-(1,3-benzodioxol-5-yl)-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952755
5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine
CID 112943635
5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112958630
5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965507
5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112939056
3-N-[(4-fluorophenyl)methyl]-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112950131
5-N-(1,3-benzodioxol-5-yl)-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940622
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112951406
3-N-[(4-fluorophenyl)methyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112950119
3-N-benzyl-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112947826
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967365
3-N-(1,3-benzodioxol-5-yl)-5-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951139

Frequently Asked Questions

What is the IUPAC name of 5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine (CID 112950157) is 5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine is Fc1ccc(CNc2nncc(Nc3ccc4c(c3)OCCO4)n2)cc1.
What is the InChIKey of 5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is RFXXHGONFLQYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O2/c19-13-3-1-12(2-4-13)10-20-18-23-17(11-21-24-18)22-14-5-6-15-16(9-14)26-8-7-25-15/h1-6,9,11H,7-8,10H2,(H2,20,22,23,24).
What are the key properties of 5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 353.36 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112950157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).