7-chloro-3-[(4-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine

C13H10ClFN4 — CID 65425926

IUPAC7-chloro-3-[(4-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCc1nc(Cl)cc2nnc(Cc3ccc(F)cc3)n12
InChIInChI=1S/C13H10ClFN4/c1-8-16-11(14)7-13-18-17-12(19(8)13)6-9-2-4-10(15)5-3-9/h2-5,7H,6H2,1H3
InChIKeyAZIBTYDRBQWZBW-UHFFFAOYSA-N
MW276.70 g/mol
LogP2.82
Rot. Bonds2

About 7-chloro-3-[(4-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine

7-chloro-3-[(4-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 65425926) has the molecular formula C13H10ClFN4 and a molecular weight of 276.70 g/mol. Its IUPAC name is 7-chloro-3-[(4-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine.

Molecular Properties

Compound Name7-chloro-3-[(4-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine
PubChem CID65425926
Molecular FormulaC13H10ClFN4
Molecular Weight276.70 g/mol
Exact Mass276.06
IUPAC Name7-chloro-3-[(4-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCc1nc(Cl)cc2nnc(Cc3ccc(F)cc3)n12
InChIInChI=1S/C13H10ClFN4/c1-8-16-11(14)7-13-18-17-12(19(8)13)6-9-2-4-10(15)5-3-9/h2-5,7H,6H2,1H3
InChIKeyAZIBTYDRBQWZBW-UHFFFAOYSA-N
XLogP2.82
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.70
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(4-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine?
The IUPAC name of 7-chloro-3-[(4-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine (CID 65425926) is 7-chloro-3-[(4-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine.
What is the SMILES notation for 7-chloro-3-[(4-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine?
The canonical SMILES for 7-chloro-3-[(4-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine is Cc1nc(Cl)cc2nnc(Cc3ccc(F)cc3)n12.
What is the InChIKey of 7-chloro-3-[(4-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine?
The InChIKey is AZIBTYDRBQWZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN4/c1-8-16-11(14)7-13-18-17-12(19(8)13)6-9-2-4-10(15)5-3-9/h2-5,7H,6H2,1H3.
What are the key properties of 7-chloro-3-[(4-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine?
7-chloro-3-[(4-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 276.70 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(4-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 65425926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).