4-[(4-chlorophenyl)methyl]-1-ethyl-5-methylsulfanyltriazolo[4,5-d]pyrimidin-7-one

C14H14ClN5OS — CID 156635869

IUPAC4-[(4-chlorophenyl)methyl]-1-ethyl-5-methylsulfanyltriazolo[4,5-d]pyrimidin-7-one
SMILESCCn1nnc2c1c(=O)nc(SC)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN5OS/c1-3-20-11-12(17-18-20)19(14(22-2)16-13(11)21)8-9-4-6-10(15)7-5-9/h4-7H,3,8H2,1-2H3
InChIKeyCTVONQCBDYGAMW-UHFFFAOYSA-N
MW335.82 g/mol
LogP2.43
Rot. Bonds4

About 4-[(4-chlorophenyl)methyl]-1-ethyl-5-methylsulfanyltriazolo[4,5-d]pyrimidin-7-one

4-[(4-chlorophenyl)methyl]-1-ethyl-5-methylsulfanyltriazolo[4,5-d]pyrimidin-7-one (PubChem CID 156635869) has the molecular formula C14H14ClN5OS and a molecular weight of 335.82 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-1-ethyl-5-methylsulfanyltriazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-1-ethyl-5-methylsulfanyltriazolo[4,5-d]pyrimidin-7-one
PubChem CID156635869
Molecular FormulaC14H14ClN5OS
Molecular Weight335.82 g/mol
Exact Mass335.06
IUPAC Name4-[(4-chlorophenyl)methyl]-1-ethyl-5-methylsulfanyltriazolo[4,5-d]pyrimidin-7-one
SMILESCCn1nnc2c1c(=O)nc(SC)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN5OS/c1-3-20-11-12(17-18-20)19(14(22-2)16-13(11)21)8-9-4-6-10(15)7-5-9/h4-7H,3,8H2,1-2H3
InChIKeyCTVONQCBDYGAMW-UHFFFAOYSA-N
XLogP2.43
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.82
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-1-ethyl-5-methylsulfanyltriazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-1-ethyl-5-methylsulfanyltriazolo[4,5-d]pyrimidin-7-one (CID 156635869) is 4-[(4-chlorophenyl)methyl]-1-ethyl-5-methylsulfanyltriazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-1-ethyl-5-methylsulfanyltriazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-1-ethyl-5-methylsulfanyltriazolo[4,5-d]pyrimidin-7-one is CCn1nnc2c1c(=O)nc(SC)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-1-ethyl-5-methylsulfanyltriazolo[4,5-d]pyrimidin-7-one?
The InChIKey is CTVONQCBDYGAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5OS/c1-3-20-11-12(17-18-20)19(14(22-2)16-13(11)21)8-9-4-6-10(15)7-5-9/h4-7H,3,8H2,1-2H3.
What are the key properties of 4-[(4-chlorophenyl)methyl]-1-ethyl-5-methylsulfanyltriazolo[4,5-d]pyrimidin-7-one?
4-[(4-chlorophenyl)methyl]-1-ethyl-5-methylsulfanyltriazolo[4,5-d]pyrimidin-7-one has a molecular weight of 335.82 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-1-ethyl-5-methylsulfanyltriazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 156635869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).