2-(3,5-dimethoxyphenyl)-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

C19H18FN7O2 — CID 162655878

IUPAC2-(3,5-dimethoxyphenyl)-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESCOc1cc(OC)cc(-c2nc3nc(NCc4ccc(F)cc4)nc(N)n3n2)c1
InChIInChI=1S/C19H18FN7O2/c1-28-14-7-12(8-15(9-14)29-2)16-23-19-25-18(24-17(21)27(19)26-16)22-10-11-3-5-13(20)6-4-11/h3-9H,10H2,1-2H3,(H3,21,22,23,24,25,26)
InChIKeyCBLCBBSMNQFWEB-UHFFFAOYSA-N
MW395.40 g/mol
LogP2.54
Rot. Bonds6

About 2-(3,5-dimethoxyphenyl)-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

2-(3,5-dimethoxyphenyl)-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (PubChem CID 162655878) has the molecular formula C19H18FN7O2 and a molecular weight of 395.40 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenyl)-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
PubChem CID162655878
Molecular FormulaC19H18FN7O2
Molecular Weight395.40 g/mol
Exact Mass395.15
IUPAC Name2-(3,5-dimethoxyphenyl)-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESCOc1cc(OC)cc(-c2nc3nc(NCc4ccc(F)cc4)nc(N)n3n2)c1
InChIInChI=1S/C19H18FN7O2/c1-28-14-7-12(8-15(9-14)29-2)16-23-19-25-18(24-17(21)27(19)26-16)22-10-11-3-5-13(20)6-4-11/h3-9H,10H2,1-2H3,(H3,21,22,23,24,25,26)
InChIKeyCBLCBBSMNQFWEB-UHFFFAOYSA-N
XLogP2.54
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

5-[7-Amino-5-(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,3-diol
CID 162646142
5-[7-Amino-5-[(3-methylphenyl)methylamino]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,3-diol
CID 162648706
5-[7-Amino-5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,3-diol
CID 162664605
5-[7-Amino-5-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,3-diol
CID 162665487
N-[2-(4-fluorophenyl)ethyl]-4-methoxy-6-(3-methoxyphenyl)-1,3,5-triazin-2-amine
CID 71599188
3-[7-Amino-5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]-5-methoxyphenol
CID 162646304
5-N,7-N-dibenzyl-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 162644766
2-[(4-Fluorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine
CID 162646803
2-[(2-Fluorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine
CID 162647096
5-N-benzyl-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 162648149
2-[[3,5-Bis(trifluoromethoxy)phenyl]methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine
CID 162653718
2-[(4-Methylphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine
CID 162659492

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyphenyl)-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The IUPAC name of 2-(3,5-dimethoxyphenyl)-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (CID 162655878) is 2-(3,5-dimethoxyphenyl)-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.
What is the SMILES notation for 2-(3,5-dimethoxyphenyl)-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The canonical SMILES for 2-(3,5-dimethoxyphenyl)-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is COc1cc(OC)cc(-c2nc3nc(NCc4ccc(F)cc4)nc(N)n3n2)c1.
What is the InChIKey of 2-(3,5-dimethoxyphenyl)-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The InChIKey is CBLCBBSMNQFWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN7O2/c1-28-14-7-12(8-15(9-14)29-2)16-23-19-25-18(24-17(21)27(19)26-16)22-10-11-3-5-13(20)6-4-11/h3-9H,10H2,1-2H3,(H3,21,22,23,24,25,26).
What are the key properties of 2-(3,5-dimethoxyphenyl)-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
2-(3,5-dimethoxyphenyl)-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine has a molecular weight of 395.40 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenyl)-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is sourced from PubChem (CID 162655878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).