3-[7-amino-5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]-5-methoxyphenol

C17H21N7O2 — CID 162646304

IUPAC3-[7-amino-5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]-5-methoxyphenol
SMILESCOc1cc(O)cc(-c2nc3nc(NC4CCCCC4)nc(N)n3n2)c1
InChIInChI=1S/C17H21N7O2/c1-26-13-8-10(7-12(25)9-13)14-20-17-22-16(21-15(18)24(17)23-14)19-11-5-3-2-4-6-11/h7-9,11,25H,2-6H2,1H3,(H3,18,19,20,21,22,23)
InChIKeyATEHUTXUMHNWNQ-UHFFFAOYSA-N
MW355.40 g/mol
LogP2.23
Rot. Bonds4

About 3-[7-amino-5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]-5-methoxyphenol

3-[7-amino-5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]-5-methoxyphenol (PubChem CID 162646304) has the molecular formula C17H21N7O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is 3-[7-amino-5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]-5-methoxyphenol.

Molecular Properties

Compound Name3-[7-amino-5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]-5-methoxyphenol
PubChem CID162646304
Molecular FormulaC17H21N7O2
Molecular Weight355.40 g/mol
Exact Mass355.18
IUPAC Name3-[7-amino-5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]-5-methoxyphenol
SMILESCOc1cc(O)cc(-c2nc3nc(NC4CCCCC4)nc(N)n3n2)c1
InChIInChI=1S/C17H21N7O2/c1-26-13-8-10(7-12(25)9-13)14-20-17-22-16(21-15(18)24(17)23-14)19-11-5-3-2-4-6-11/h7-9,11,25H,2-6H2,1H3,(H3,18,19,20,21,22,23)
InChIKeyATEHUTXUMHNWNQ-UHFFFAOYSA-N
XLogP2.23
TPSA123.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.23
H-Bond Donors ≤ 53
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
3-[7-Amino-5-(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]phenol
CID 162658541
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
5-[7-Amino-5-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,3-diol
CID 162671970
5-N,7-N-dibenzyl-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 162644766
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-dimethoxyphenyl)-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 162655878
2-(3,5-dimethoxyphenyl)-5-N-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 162661502
3-[5,7-Bis(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]phenol
CID 162661830
5-N-benzyl-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 162666644

Frequently Asked Questions

What is the IUPAC name of 3-[7-amino-5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]-5-methoxyphenol?
The IUPAC name of 3-[7-amino-5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]-5-methoxyphenol (CID 162646304) is 3-[7-amino-5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]-5-methoxyphenol.
What is the SMILES notation for 3-[7-amino-5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]-5-methoxyphenol?
The canonical SMILES for 3-[7-amino-5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]-5-methoxyphenol is COc1cc(O)cc(-c2nc3nc(NC4CCCCC4)nc(N)n3n2)c1.
What is the InChIKey of 3-[7-amino-5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]-5-methoxyphenol?
The InChIKey is ATEHUTXUMHNWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O2/c1-26-13-8-10(7-12(25)9-13)14-20-17-22-16(21-15(18)24(17)23-14)19-11-5-3-2-4-6-11/h7-9,11,25H,2-6H2,1H3,(H3,18,19,20,21,22,23).
What are the key properties of 3-[7-amino-5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]-5-methoxyphenol?
3-[7-amino-5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]-5-methoxyphenol has a molecular weight of 355.40 g/mol, XLogP of 2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-amino-5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]-5-methoxyphenol is sourced from PubChem (CID 162646304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).