5,7-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

C13H14N6OS — CID 131906678

IUPAC5,7-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
SMILESCc1csc(CNC(=O)c2nnc3nc(C)cc(C)n23)n1
InChIInChI=1S/C13H14N6OS/c1-7-4-9(3)19-11(17-18-13(19)16-7)12(20)14-5-10-15-8(2)6-21-10/h4,6H,5H2,1-3H3,(H,14,20)
InChIKeyYDFCGYGGAHPODI-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.44
Rot. Bonds3

About 5,7-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

5,7-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide (PubChem CID 131906678) has the molecular formula C13H14N6OS and a molecular weight of 302.36 g/mol. Its IUPAC name is 5,7-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5,7-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
PubChem CID131906678
Molecular FormulaC13H14N6OS
Molecular Weight302.36 g/mol
Exact Mass302.09
IUPAC Name5,7-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
SMILESCc1csc(CNC(=O)c2nnc3nc(C)cc(C)n23)n1
InChIInChI=1S/C13H14N6OS/c1-7-4-9(3)19-11(17-18-13(19)16-7)12(20)14-5-10-15-8(2)6-21-10/h4,6H,5H2,1-3H3,(H,14,20)
InChIKeyYDFCGYGGAHPODI-UHFFFAOYSA-N
XLogP1.44
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide?
The IUPAC name of 5,7-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide (CID 131906678) is 5,7-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5,7-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5,7-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide is Cc1csc(CNC(=O)c2nnc3nc(C)cc(C)n23)n1.
What is the InChIKey of 5,7-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide?
The InChIKey is YDFCGYGGAHPODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6OS/c1-7-4-9(3)19-11(17-18-13(19)16-7)12(20)14-5-10-15-8(2)6-21-10/h4,6H,5H2,1-3H3,(H,14,20).
What are the key properties of 5,7-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide?
5,7-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide has a molecular weight of 302.36 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 131906678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).