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

C21H23N7O — CID 127036810

IUPAC5-N-benzyl-7-N-cyclohexyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESc1ccc(CNc2nc(NC3CCCCC3)n3nc(-c4ccco4)nc3n2)cc1
InChIInChI=1S/C21H23N7O/c1-3-8-15(9-4-1)14-22-19-25-20(23-16-10-5-2-6-11-16)28-21(26-19)24-18(27-28)17-12-7-13-29-17/h1,3-4,7-9,12-13,16H,2,5-6,10-11,14H2,(H2,22,23,24,25,26,27)
InChIKeyCBMMILLJUHOOQT-UHFFFAOYSA-N
MW389.46 g/mol
LogP4.14
Rot. Bonds6

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

5-N-benzyl-7-N-cyclohexyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (PubChem CID 127036810) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is 5-N-benzyl-7-N-cyclohexyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.

Molecular Properties

Compound Name5-N-benzyl-7-N-cyclohexyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
PubChem CID127036810
Molecular FormulaC21H23N7O
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name5-N-benzyl-7-N-cyclohexyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESc1ccc(CNc2nc(NC3CCCCC3)n3nc(-c4ccco4)nc3n2)cc1
InChIInChI=1S/C21H23N7O/c1-3-8-15(9-4-1)14-22-19-25-20(23-16-10-5-2-6-11-16)28-21(26-19)24-18(27-28)17-12-7-13-29-17/h1,3-4,7-9,12-13,16H,2,5-6,10-11,14H2,(H2,22,23,24,25,26,27)
InChIKeyCBMMILLJUHOOQT-UHFFFAOYSA-N
XLogP4.14
TPSA93.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-N-benzyl-7-N-cyclohexyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The IUPAC name of 5-N-benzyl-7-N-cyclohexyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (CID 127036810) is 5-N-benzyl-7-N-cyclohexyl-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-benzyl-7-N-cyclohexyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The canonical SMILES for 5-N-benzyl-7-N-cyclohexyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is c1ccc(CNc2nc(NC3CCCCC3)n3nc(-c4ccco4)nc3n2)cc1.
What is the InChIKey of 5-N-benzyl-7-N-cyclohexyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The InChIKey is CBMMILLJUHOOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O/c1-3-8-15(9-4-1)14-22-19-25-20(23-16-10-5-2-6-11-16)28-21(26-19)24-18(27-28)17-12-7-13-29-17/h1,3-4,7-9,12-13,16H,2,5-6,10-11,14H2,(H2,22,23,24,25,26,27).
What are the key properties of 5-N-benzyl-7-N-cyclohexyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
5-N-benzyl-7-N-cyclohexyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine has a molecular weight of 389.46 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-benzyl-7-N-cyclohexyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is sourced from PubChem (CID 127036810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).