4-N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine

C23H19N7 — CID 25104832

IUPAC4-N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine
SMILESNc1ccc(Nc2nc(-c3ccccc3)nc3c2nnn3Cc2ccccc2)cc1
InChIInChI=1S/C23H19N7/c24-18-11-13-19(14-12-18)25-22-20-23(27-21(26-22)17-9-5-2-6-10-17)30(29-28-20)15-16-7-3-1-4-8-16/h1-14H,15,24H2,(H,25,26,27)
InChIKeyYLYRPYGRRKBVPO-UHFFFAOYSA-N
MW393.45 g/mol
LogP4.26
Rot. Bonds5

About 4-N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine

4-N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine (PubChem CID 25104832) has the molecular formula C23H19N7 and a molecular weight of 393.45 g/mol. Its IUPAC name is 4-N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine
PubChem CID25104832
Molecular FormulaC23H19N7
Molecular Weight393.45 g/mol
Exact Mass393.17
IUPAC Name4-N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine
SMILESNc1ccc(Nc2nc(-c3ccccc3)nc3c2nnn3Cc2ccccc2)cc1
InChIInChI=1S/C23H19N7/c24-18-11-13-19(14-12-18)25-22-20-23(27-21(26-22)17-9-5-2-6-10-17)30(29-28-20)15-16-7-3-1-4-8-16/h1-14H,15,24H2,(H,25,26,27)
InChIKeyYLYRPYGRRKBVPO-UHFFFAOYSA-N
XLogP4.26
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine?
The IUPAC name of 4-N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine (CID 25104832) is 4-N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine?
The canonical SMILES for 4-N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine is Nc1ccc(Nc2nc(-c3ccccc3)nc3c2nnn3Cc2ccccc2)cc1.
What is the InChIKey of 4-N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine?
The InChIKey is YLYRPYGRRKBVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7/c24-18-11-13-19(14-12-18)25-22-20-23(27-21(26-22)17-9-5-2-6-10-17)30(29-28-20)15-16-7-3-1-4-8-16/h1-14H,15,24H2,(H,25,26,27).
What are the key properties of 4-N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine?
4-N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine has a molecular weight of 393.45 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine is sourced from PubChem (CID 25104832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).