N-[(4-aminophenyl)methyl]-3-benzyltriazolo[4,5-d]pyrimidin-7-amine

C18H17N7 — CID 10758894

IUPACN-[(4-aminophenyl)methyl]-3-benzyltriazolo[4,5-d]pyrimidin-7-amine
SMILESNc1ccc(CNc2ncnc3c2nnn3Cc2ccccc2)cc1
InChIInChI=1S/C18H17N7/c19-15-8-6-13(7-9-15)10-20-17-16-18(22-12-21-17)25(24-23-16)11-14-4-2-1-3-5-14/h1-9,12H,10-11,19H2,(H,20,21,22)
InChIKeyZGGBYQHVORJWTK-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.46
Rot. Bonds5

About N-[(4-aminophenyl)methyl]-3-benzyltriazolo[4,5-d]pyrimidin-7-amine

N-[(4-aminophenyl)methyl]-3-benzyltriazolo[4,5-d]pyrimidin-7-amine (PubChem CID 10758894) has the molecular formula C18H17N7 and a molecular weight of 331.38 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-3-benzyltriazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-3-benzyltriazolo[4,5-d]pyrimidin-7-amine
PubChem CID10758894
Molecular FormulaC18H17N7
Molecular Weight331.38 g/mol
Exact Mass331.15
IUPAC NameN-[(4-aminophenyl)methyl]-3-benzyltriazolo[4,5-d]pyrimidin-7-amine
SMILESNc1ccc(CNc2ncnc3c2nnn3Cc2ccccc2)cc1
InChIInChI=1S/C18H17N7/c19-15-8-6-13(7-9-15)10-20-17-16-18(22-12-21-17)25(24-23-16)11-14-4-2-1-3-5-14/h1-9,12H,10-11,19H2,(H,20,21,22)
InChIKeyZGGBYQHVORJWTK-UHFFFAOYSA-N
XLogP2.46
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.46
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 N-[(4-aminophenyl)methyl]-3-benzyltriazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of N-[(4-aminophenyl)methyl]-3-benzyltriazolo[4,5-d]pyrimidin-7-amine (CID 10758894) is N-[(4-aminophenyl)methyl]-3-benzyltriazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-3-benzyltriazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for N-[(4-aminophenyl)methyl]-3-benzyltriazolo[4,5-d]pyrimidin-7-amine is Nc1ccc(CNc2ncnc3c2nnn3Cc2ccccc2)cc1.
What is the InChIKey of N-[(4-aminophenyl)methyl]-3-benzyltriazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is ZGGBYQHVORJWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7/c19-15-8-6-13(7-9-15)10-20-17-16-18(22-12-21-17)25(24-23-16)11-14-4-2-1-3-5-14/h1-9,12H,10-11,19H2,(H,20,21,22).
What are the key properties of N-[(4-aminophenyl)methyl]-3-benzyltriazolo[4,5-d]pyrimidin-7-amine?
N-[(4-aminophenyl)methyl]-3-benzyltriazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 331.38 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-3-benzyltriazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 10758894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).