2-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-5-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C16H16ClFN4O — CID 53143867

IUPAC2-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-5-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc2nn(Cc3ccc(F)cc3Cl)c(=O)n2c(C(C)C)n1
InChIInChI=1S/C16H16ClFN4O/c1-9(2)15-19-10(3)6-14-20-21(16(23)22(14)15)8-11-4-5-12(18)7-13(11)17/h4-7,9H,8H2,1-3H3
InChIKeyYIONKFHUPFORME-UHFFFAOYSA-N
MW334.78 g/mol
LogP3.16
Rot. Bonds3

About 2-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-5-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

2-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-5-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 53143867) has the molecular formula C16H16ClFN4O and a molecular weight of 334.78 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-5-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-5-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID53143867
Molecular FormulaC16H16ClFN4O
Molecular Weight334.78 g/mol
Exact Mass334.10
IUPAC Name2-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-5-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc2nn(Cc3ccc(F)cc3Cl)c(=O)n2c(C(C)C)n1
InChIInChI=1S/C16H16ClFN4O/c1-9(2)15-19-10(3)6-14-20-21(16(23)22(14)15)8-11-4-5-12(18)7-13(11)17/h4-7,9H,8H2,1-3H3
InChIKeyYIONKFHUPFORME-UHFFFAOYSA-N
XLogP3.16
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-5-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-5-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 53143867) is 2-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-5-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-5-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-5-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1cc2nn(Cc3ccc(F)cc3Cl)c(=O)n2c(C(C)C)n1.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-5-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is YIONKFHUPFORME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN4O/c1-9(2)15-19-10(3)6-14-20-21(16(23)22(14)15)8-11-4-5-12(18)7-13(11)17/h4-7,9H,8H2,1-3H3.
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-5-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
2-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-5-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 334.78 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-5-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 53143867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).