2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(diethylamino)propyl]acetamide

About 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(diethylamino)propyl]acetamide

2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(diethylamino)propyl]acetamide (PubChem CID 22422915) has the molecular formula C23H31ClN6OS and a molecular weight of 475.06 g/mol. Its IUPAC name is 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(diethylamino)propyl]acetamide.

Molecular Properties

Compound Name	2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(diethylamino)propyl]acetamide
PubChem CID	22422915
Molecular Formula	C23H31ClN6OS
Molecular Weight	475.06 g/mol
Exact Mass	474.20
IUPAC Name	2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(diethylamino)propyl]acetamide
SMILES	CCN(CC)CCCNC(=O)CSc1nc2nc(C)c(Cc3ccccc3Cl)c(C)n2n1
InChI	InChI=1S/C23H31ClN6OS/c1-5-29(6-2)13-9-12-25-21(31)15-32-23-27-22-26-16(3)19(17(4)30(22)28-23)14-18-10-7-8-11-20(18)24/h7-8,10-11H,5-6,9,12-15H2,1-4H3,(H,25,31)
InChIKey	RQPQOVUFWKNEHL-UHFFFAOYSA-N
XLogP	3.93
TPSA	75.42 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.06
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(diethylamino)propyl]acetamide?

The IUPAC name of 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(diethylamino)propyl]acetamide (CID 22422915) is 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(diethylamino)propyl]acetamide.

What is the SMILES notation for 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(diethylamino)propyl]acetamide?

The canonical SMILES for 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(diethylamino)propyl]acetamide is CCN(CC)CCCNC(=O)CSc1nc2nc(C)c(Cc3ccccc3Cl)c(C)n2n1.

What is the InChIKey of 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(diethylamino)propyl]acetamide?

The InChIKey is RQPQOVUFWKNEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN6OS/c1-5-29(6-2)13-9-12-25-21(31)15-32-23-27-22-26-16(3)19(17(4)30(22)28-23)14-18-10-7-8-11-20(18)24/h7-8,10-11H,5-6,9,12-15H2,1-4H3,(H,25,31).

What are the key properties of 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(diethylamino)propyl]acetamide?

2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(diethylamino)propyl]acetamide has a molecular weight of 475.06 g/mol, XLogP of 3.93, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(diethylamino)propyl]acetamide is sourced from PubChem (CID 22422915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).