6-[(2,4-dichlorophenyl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one

C17H11Cl2N5O — CID 7159336

IUPAC6-[(2,4-dichlorophenyl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(-c3ccccc3)c2ncn1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H11Cl2N5O/c18-12-7-6-11(14(19)8-12)9-23-10-20-16-15(17(23)25)21-22-24(16)13-4-2-1-3-5-13/h1-8,10H,9H2
InChIKeyZFAIGOXFULWYIX-UHFFFAOYSA-N
MW372.22 g/mol
LogP3.33
Rot. Bonds3

About 6-[(2,4-dichlorophenyl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one

6-[(2,4-dichlorophenyl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one (PubChem CID 7159336) has the molecular formula C17H11Cl2N5O and a molecular weight of 372.22 g/mol. Its IUPAC name is 6-[(2,4-dichlorophenyl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[(2,4-dichlorophenyl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one
PubChem CID7159336
Molecular FormulaC17H11Cl2N5O
Molecular Weight372.22 g/mol
Exact Mass371.03
IUPAC Name6-[(2,4-dichlorophenyl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(-c3ccccc3)c2ncn1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H11Cl2N5O/c18-12-7-6-11(14(19)8-12)9-23-10-20-16-15(17(23)25)21-22-24(16)13-4-2-1-3-5-13/h1-8,10H,9H2
InChIKeyZFAIGOXFULWYIX-UHFFFAOYSA-N
XLogP3.33
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-dichlorophenyl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-[(2,4-dichlorophenyl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one (CID 7159336) is 6-[(2,4-dichlorophenyl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-[(2,4-dichlorophenyl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-[(2,4-dichlorophenyl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one is O=c1c2nnn(-c3ccccc3)c2ncn1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 6-[(2,4-dichlorophenyl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
The InChIKey is ZFAIGOXFULWYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N5O/c18-12-7-6-11(14(19)8-12)9-23-10-20-16-15(17(23)25)21-22-24(16)13-4-2-1-3-5-13/h1-8,10H,9H2.
What are the key properties of 6-[(2,4-dichlorophenyl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
6-[(2,4-dichlorophenyl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one has a molecular weight of 372.22 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-dichlorophenyl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 7159336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).