4-[3-(4-chlorophenyl)propyl]-2-methyl-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C18H21ClN4O — CID 100712011

IUPAC4-[3-(4-chlorophenyl)propyl]-2-methyl-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2n(CCCc3ccc(Cl)cc3)c(C(C)C)cc(=O)n2n1
InChIInChI=1S/C18H21ClN4O/c1-12(2)16-11-17(24)23-18(20-13(3)21-23)22(16)10-4-5-14-6-8-15(19)9-7-14/h6-9,11-12H,4-5,10H2,1-3H3
InChIKeyUHRGKTBZHJANIC-UHFFFAOYSA-N
MW344.85 g/mol
LogP3.61
Rot. Bonds5

About 4-[3-(4-chlorophenyl)propyl]-2-methyl-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

4-[3-(4-chlorophenyl)propyl]-2-methyl-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 100712011) has the molecular formula C18H21ClN4O and a molecular weight of 344.85 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)propyl]-2-methyl-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)propyl]-2-methyl-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID100712011
Molecular FormulaC18H21ClN4O
Molecular Weight344.85 g/mol
Exact Mass344.14
IUPAC Name4-[3-(4-chlorophenyl)propyl]-2-methyl-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2n(CCCc3ccc(Cl)cc3)c(C(C)C)cc(=O)n2n1
InChIInChI=1S/C18H21ClN4O/c1-12(2)16-11-17(24)23-18(20-13(3)21-23)22(16)10-4-5-14-6-8-15(19)9-7-14/h6-9,11-12H,4-5,10H2,1-3H3
InChIKeyUHRGKTBZHJANIC-UHFFFAOYSA-N
XLogP3.61
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.85
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)propyl]-2-methyl-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 4-[3-(4-chlorophenyl)propyl]-2-methyl-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 100712011) is 4-[3-(4-chlorophenyl)propyl]-2-methyl-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 4-[3-(4-chlorophenyl)propyl]-2-methyl-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 4-[3-(4-chlorophenyl)propyl]-2-methyl-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1nc2n(CCCc3ccc(Cl)cc3)c(C(C)C)cc(=O)n2n1.
What is the InChIKey of 4-[3-(4-chlorophenyl)propyl]-2-methyl-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is UHRGKTBZHJANIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O/c1-12(2)16-11-17(24)23-18(20-13(3)21-23)22(16)10-4-5-14-6-8-15(19)9-7-14/h6-9,11-12H,4-5,10H2,1-3H3.
What are the key properties of 4-[3-(4-chlorophenyl)propyl]-2-methyl-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
4-[3-(4-chlorophenyl)propyl]-2-methyl-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 344.85 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)propyl]-2-methyl-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 100712011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).