2-[(dimethylamino)methyl]-N-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-1,3-thiazole-4-carboxamide

C13H15N7OS — CID 134701899

IUPAC2-[(dimethylamino)methyl]-N-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-1,3-thiazole-4-carboxamide
SMILESCc1ccn2c(NC(=O)c3csc(CN(C)C)n3)nnc2n1
InChIInChI=1S/C13H15N7OS/c1-8-4-5-20-12(14-8)17-18-13(20)16-11(21)9-7-22-10(15-9)6-19(2)3/h4-5,7H,6H2,1-3H3,(H,16,18,21)
InChIKeyPLFHDIPZGBQVHK-UHFFFAOYSA-N
MW317.38 g/mol
LogP1.20
Rot. Bonds4

About 2-[(dimethylamino)methyl]-N-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-1,3-thiazole-4-carboxamide

2-[(dimethylamino)methyl]-N-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-1,3-thiazole-4-carboxamide (PubChem CID 134701899) has the molecular formula C13H15N7OS and a molecular weight of 317.38 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-N-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-N-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-1,3-thiazole-4-carboxamide
PubChem CID134701899
Molecular FormulaC13H15N7OS
Molecular Weight317.38 g/mol
Exact Mass317.11
IUPAC Name2-[(dimethylamino)methyl]-N-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-1,3-thiazole-4-carboxamide
SMILESCc1ccn2c(NC(=O)c3csc(CN(C)C)n3)nnc2n1
InChIInChI=1S/C13H15N7OS/c1-8-4-5-20-12(14-8)17-18-13(20)16-11(21)9-7-22-10(15-9)6-19(2)3/h4-5,7H,6H2,1-3H3,(H,16,18,21)
InChIKeyPLFHDIPZGBQVHK-UHFFFAOYSA-N
XLogP1.20
TPSA88.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-N-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(dimethylamino)methyl]-N-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-1,3-thiazole-4-carboxamide (CID 134701899) is 2-[(dimethylamino)methyl]-N-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(dimethylamino)methyl]-N-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(dimethylamino)methyl]-N-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-1,3-thiazole-4-carboxamide is Cc1ccn2c(NC(=O)c3csc(CN(C)C)n3)nnc2n1.
What is the InChIKey of 2-[(dimethylamino)methyl]-N-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is PLFHDIPZGBQVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N7OS/c1-8-4-5-20-12(14-8)17-18-13(20)16-11(21)9-7-22-10(15-9)6-19(2)3/h4-5,7H,6H2,1-3H3,(H,16,18,21).
What are the key properties of 2-[(dimethylamino)methyl]-N-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-1,3-thiazole-4-carboxamide?
2-[(dimethylamino)methyl]-N-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 317.38 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-N-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 134701899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).