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

C17H12ClN5O — CID 7159317

IUPAC6-[(2-chlorophenyl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(-c3ccccc3)c2ncn1Cc1ccccc1Cl
InChIInChI=1S/C17H12ClN5O/c18-14-9-5-4-6-12(14)10-22-11-19-16-15(17(22)24)20-21-23(16)13-7-2-1-3-8-13/h1-9,11H,10H2
InChIKeyQRWCYYDKXVWOPC-UHFFFAOYSA-N
MW337.77 g/mol
LogP2.68
Rot. Bonds3

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

6-[(2-chlorophenyl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one (PubChem CID 7159317) has the molecular formula C17H12ClN5O and a molecular weight of 337.77 g/mol. Its IUPAC name is 6-[(2-chlorophenyl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[(2-chlorophenyl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one
PubChem CID7159317
Molecular FormulaC17H12ClN5O
Molecular Weight337.77 g/mol
Exact Mass337.07
IUPAC Name6-[(2-chlorophenyl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(-c3ccccc3)c2ncn1Cc1ccccc1Cl
InChIInChI=1S/C17H12ClN5O/c18-14-9-5-4-6-12(14)10-22-11-19-16-15(17(22)24)20-21-23(16)13-7-2-1-3-8-13/h1-9,11H,10H2
InChIKeyQRWCYYDKXVWOPC-UHFFFAOYSA-N
XLogP2.68
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.77
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(2,4-dichlorophenyl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one
CID 7159336
3-(3-chlorophenyl)-6-[(2-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 20869662
3-[(2-chlorophenyl)methyl]-6-[(2-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 53331732
3-phenyl-6-[[4-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 7111163
6-[(2,4-dichlorophenyl)methyl]-3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one
CID 7475995
3-[(2-chlorophenyl)methyl]-6-[[2-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 53331758
6-[(2-chloro-6-fluorophenyl)methyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one
CID 7111174
3-(3-methylphenyl)-6-(naphthalen-1-ylmethyl)triazolo[4,5-d]pyrimidin-7-one
CID 7476241
6-(3-methylbut-2-enyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one
CID 154780771
6-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one
CID 51106016
3-[(2-chlorophenyl)methyl]-6-[(2,5-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 53331752
3-(4-bromophenyl)-6-[(2-chloro-6-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 40865092

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chlorophenyl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-[(2-chlorophenyl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one (CID 7159317) is 6-[(2-chlorophenyl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-[(2-chlorophenyl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-[(2-chlorophenyl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one is O=c1c2nnn(-c3ccccc3)c2ncn1Cc1ccccc1Cl.
What is the InChIKey of 6-[(2-chlorophenyl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
The InChIKey is QRWCYYDKXVWOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5O/c18-14-9-5-4-6-12(14)10-22-11-19-16-15(17(22)24)20-21-23(16)13-7-2-1-3-8-13/h1-9,11H,10H2.
What are the key properties of 6-[(2-chlorophenyl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
6-[(2-chlorophenyl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one has a molecular weight of 337.77 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chlorophenyl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 7159317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).