5-N,7-N-dicyclohexyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

C20H27N7O — CID 127035834

IUPAC5-N,7-N-dicyclohexyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESc1coc(-c2nc3nc(NC4CCCCC4)nc(NC4CCCCC4)n3n2)c1
InChIInChI=1S/C20H27N7O/c1-3-8-14(9-4-1)21-18-24-19(22-15-10-5-2-6-11-15)27-20(25-18)23-17(26-27)16-12-7-13-28-16/h7,12-15H,1-6,8-11H2,(H2,21,22,23,24,25,26)
InChIKeyVJFXMMSUQDAMEU-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.27
Rot. Bonds5

About 5-N,7-N-dicyclohexyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

5-N,7-N-dicyclohexyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (PubChem CID 127035834) has the molecular formula C20H27N7O and a molecular weight of 381.48 g/mol. Its IUPAC name is 5-N,7-N-dicyclohexyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.

Molecular Properties

Compound Name5-N,7-N-dicyclohexyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
PubChem CID127035834
Molecular FormulaC20H27N7O
Molecular Weight381.48 g/mol
Exact Mass381.23
IUPAC Name5-N,7-N-dicyclohexyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESc1coc(-c2nc3nc(NC4CCCCC4)nc(NC4CCCCC4)n3n2)c1
InChIInChI=1S/C20H27N7O/c1-3-8-14(9-4-1)21-18-24-19(22-15-10-5-2-6-11-15)27-20(25-18)23-17(26-27)16-12-7-13-28-16/h7,12-15H,1-6,8-11H2,(H2,21,22,23,24,25,26)
InChIKeyVJFXMMSUQDAMEU-UHFFFAOYSA-N
XLogP4.27
TPSA93.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-N,7-N-dicyclohexyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The IUPAC name of 5-N,7-N-dicyclohexyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (CID 127035834) is 5-N,7-N-dicyclohexyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.
What is the SMILES notation for 5-N,7-N-dicyclohexyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The canonical SMILES for 5-N,7-N-dicyclohexyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is c1coc(-c2nc3nc(NC4CCCCC4)nc(NC4CCCCC4)n3n2)c1.
What is the InChIKey of 5-N,7-N-dicyclohexyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The InChIKey is VJFXMMSUQDAMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O/c1-3-8-14(9-4-1)21-18-24-19(22-15-10-5-2-6-11-15)27-20(25-18)23-17(26-27)16-12-7-13-28-16/h7,12-15H,1-6,8-11H2,(H2,21,22,23,24,25,26).
What are the key properties of 5-N,7-N-dicyclohexyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
5-N,7-N-dicyclohexyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine has a molecular weight of 381.48 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,7-N-dicyclohexyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is sourced from PubChem (CID 127035834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).