2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-methyl-N-phenylacetamide

C24H25N5OS — CID 4609314

IUPAC2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-methyl-N-phenylacetamide
SMILESCc1ccccc1Cc1c(C)nc2nc(SCC(=O)N(C)c3ccccc3)nn2c1C
InChIInChI=1S/C24H25N5OS/c1-16-10-8-9-11-19(16)14-21-17(2)25-23-26-24(27-29(23)18(21)3)31-15-22(30)28(4)20-12-6-5-7-13-20/h5-13H,14-15H2,1-4H3
InChIKeyNVHDBPPYLZCBRA-UHFFFAOYSA-N
MW431.57 g/mol
LogP4.40
Rot. Bonds6

About 2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-methyl-N-phenylacetamide

2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-methyl-N-phenylacetamide (PubChem CID 4609314) has the molecular formula C24H25N5OS and a molecular weight of 431.57 g/mol. Its IUPAC name is 2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-methyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-methyl-N-phenylacetamide
PubChem CID4609314
Molecular FormulaC24H25N5OS
Molecular Weight431.57 g/mol
Exact Mass431.18
IUPAC Name2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-methyl-N-phenylacetamide
SMILESCc1ccccc1Cc1c(C)nc2nc(SCC(=O)N(C)c3ccccc3)nn2c1C
InChIInChI=1S/C24H25N5OS/c1-16-10-8-9-11-19(16)14-21-17(2)25-23-26-24(27-29(23)18(21)3)31-15-22(30)28(4)20-12-6-5-7-13-20/h5-13H,14-15H2,1-4H3
InChIKeyNVHDBPPYLZCBRA-UHFFFAOYSA-N
XLogP4.40
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-methyl-N-phenylacetamide?
The IUPAC name of 2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-methyl-N-phenylacetamide (CID 4609314) is 2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-methyl-N-phenylacetamide.
What is the SMILES notation for 2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-methyl-N-phenylacetamide?
The canonical SMILES for 2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-methyl-N-phenylacetamide is Cc1ccccc1Cc1c(C)nc2nc(SCC(=O)N(C)c3ccccc3)nn2c1C.
What is the InChIKey of 2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-methyl-N-phenylacetamide?
The InChIKey is NVHDBPPYLZCBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5OS/c1-16-10-8-9-11-19(16)14-21-17(2)25-23-26-24(27-29(23)18(21)3)31-15-22(30)28(4)20-12-6-5-7-13-20/h5-13H,14-15H2,1-4H3.
What are the key properties of 2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-methyl-N-phenylacetamide?
2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-methyl-N-phenylacetamide has a molecular weight of 431.57 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-methyl-N-phenylacetamide is sourced from PubChem (CID 4609314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).