7-chloro-3-[(4-methoxyphenyl)methyl]triazolo[4,5-d]pyrimidine

C12H10ClN5O — CID 11558158

IUPAC7-chloro-3-[(4-methoxyphenyl)methyl]triazolo[4,5-d]pyrimidine
SMILESCOc1ccc(Cn2nnc3c(Cl)ncnc32)cc1
InChIInChI=1S/C12H10ClN5O/c1-19-9-4-2-8(3-5-9)6-18-12-10(16-17-18)11(13)14-7-15-12/h2-5,7H,6H2,1H3
InChIKeySHOSNIYMWFNTIT-UHFFFAOYSA-N
MW275.70 g/mol
LogP1.93
Rot. Bonds3

About 7-chloro-3-[(4-methoxyphenyl)methyl]triazolo[4,5-d]pyrimidine

7-chloro-3-[(4-methoxyphenyl)methyl]triazolo[4,5-d]pyrimidine (PubChem CID 11558158) has the molecular formula C12H10ClN5O and a molecular weight of 275.70 g/mol. Its IUPAC name is 7-chloro-3-[(4-methoxyphenyl)methyl]triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name7-chloro-3-[(4-methoxyphenyl)methyl]triazolo[4,5-d]pyrimidine
PubChem CID11558158
Molecular FormulaC12H10ClN5O
Molecular Weight275.70 g/mol
Exact Mass275.06
IUPAC Name7-chloro-3-[(4-methoxyphenyl)methyl]triazolo[4,5-d]pyrimidine
SMILESCOc1ccc(Cn2nnc3c(Cl)ncnc32)cc1
InChIInChI=1S/C12H10ClN5O/c1-19-9-4-2-8(3-5-9)6-18-12-10(16-17-18)11(13)14-7-15-12/h2-5,7H,6H2,1H3
InChIKeySHOSNIYMWFNTIT-UHFFFAOYSA-N
XLogP1.93
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.70
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(4-methoxyphenyl)methyl]triazolo[4,5-d]pyrimidine?
The IUPAC name of 7-chloro-3-[(4-methoxyphenyl)methyl]triazolo[4,5-d]pyrimidine (CID 11558158) is 7-chloro-3-[(4-methoxyphenyl)methyl]triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 7-chloro-3-[(4-methoxyphenyl)methyl]triazolo[4,5-d]pyrimidine?
The canonical SMILES for 7-chloro-3-[(4-methoxyphenyl)methyl]triazolo[4,5-d]pyrimidine is COc1ccc(Cn2nnc3c(Cl)ncnc32)cc1.
What is the InChIKey of 7-chloro-3-[(4-methoxyphenyl)methyl]triazolo[4,5-d]pyrimidine?
The InChIKey is SHOSNIYMWFNTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5O/c1-19-9-4-2-8(3-5-9)6-18-12-10(16-17-18)11(13)14-7-15-12/h2-5,7H,6H2,1H3.
What are the key properties of 7-chloro-3-[(4-methoxyphenyl)methyl]triazolo[4,5-d]pyrimidine?
7-chloro-3-[(4-methoxyphenyl)methyl]triazolo[4,5-d]pyrimidine has a molecular weight of 275.70 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(4-methoxyphenyl)methyl]triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 11558158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).