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

C19H18ClN7O2 — CID 162669348

IUPAC5-N-[(4-chlorophenyl)methyl]-2-(3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESCOc1cc(OC)cc(-c2nc3nc(NCc4ccc(Cl)cc4)nc(N)n3n2)c1
InChIInChI=1S/C19H18ClN7O2/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)
InChIKeyYNMBPHGFKAEGFJ-UHFFFAOYSA-N
MW411.85 g/mol
LogP3.05
Rot. Bonds6

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

5-N-[(4-chlorophenyl)methyl]-2-(3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (PubChem CID 162669348) has the molecular formula C19H18ClN7O2 and a molecular weight of 411.85 g/mol. Its IUPAC name is 5-N-[(4-chlorophenyl)methyl]-2-(3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.

Molecular Properties

Compound Name5-N-[(4-chlorophenyl)methyl]-2-(3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
PubChem CID162669348
Molecular FormulaC19H18ClN7O2
Molecular Weight411.85 g/mol
Exact Mass411.12
IUPAC Name5-N-[(4-chlorophenyl)methyl]-2-(3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESCOc1cc(OC)cc(-c2nc3nc(NCc4ccc(Cl)cc4)nc(N)n3n2)c1
InChIInChI=1S/C19H18ClN7O2/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)
InChIKeyYNMBPHGFKAEGFJ-UHFFFAOYSA-N
XLogP3.05
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
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
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
5-N-benzyl-2-(3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 162670975
2-[(4-Chlorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine
CID 162675521
N-[(2-chloro-6-fluorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-amine
CID 130429221
N-[(2-chloro-6-fluorophenyl)methyl]-5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-amine
CID 130429236
2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]acetamide
CID 155789609
1-[(2-Chlorophenyl)methyl]-5-(2,6-dimethoxy-4-methylphenyl)-1,2,4-triazol-3-amine
CID 17907624

Frequently Asked Questions

What is the IUPAC name of 5-N-[(4-chlorophenyl)methyl]-2-(3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The IUPAC name of 5-N-[(4-chlorophenyl)methyl]-2-(3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (CID 162669348) is 5-N-[(4-chlorophenyl)methyl]-2-(3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.
What is the SMILES notation for 5-N-[(4-chlorophenyl)methyl]-2-(3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The canonical SMILES for 5-N-[(4-chlorophenyl)methyl]-2-(3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is COc1cc(OC)cc(-c2nc3nc(NCc4ccc(Cl)cc4)nc(N)n3n2)c1.
What is the InChIKey of 5-N-[(4-chlorophenyl)methyl]-2-(3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The InChIKey is YNMBPHGFKAEGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN7O2/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 5-N-[(4-chlorophenyl)methyl]-2-(3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
5-N-[(4-chlorophenyl)methyl]-2-(3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine has a molecular weight of 411.85 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(4-chlorophenyl)methyl]-2-(3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is sourced from PubChem (CID 162669348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).