5-methyl-2-(3-methylphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C18H17N5OS — CID 3235982

IUPAC5-methyl-2-(3-methylphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(N)=O)C(c2cccs2)n2nc(-c3cccc(C)c3)nc2N1
InChIInChI=1S/C18H17N5OS/c1-10-5-3-6-12(9-10)17-21-18-20-11(2)14(16(19)24)15(23(18)22-17)13-7-4-8-25-13/h3-9,15H,1-2H3,(H2,19,24)(H,20,21,22)
InChIKeyZJASTOMMPNKWAR-UHFFFAOYSA-N
MW351.44 g/mol
LogP3.09
Rot. Bonds3

About 5-methyl-2-(3-methylphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

5-methyl-2-(3-methylphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 3235982) has the molecular formula C18H17N5OS and a molecular weight of 351.44 g/mol. Its IUPAC name is 5-methyl-2-(3-methylphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-methyl-2-(3-methylphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID3235982
Molecular FormulaC18H17N5OS
Molecular Weight351.44 g/mol
Exact Mass351.12
IUPAC Name5-methyl-2-(3-methylphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(N)=O)C(c2cccs2)n2nc(-c3cccc(C)c3)nc2N1
InChIInChI=1S/C18H17N5OS/c1-10-5-3-6-12(9-10)17-21-18-20-11(2)14(16(19)24)15(23(18)22-17)13-7-4-8-25-13/h3-9,15H,1-2H3,(H2,19,24)(H,20,21,22)
InChIKeyZJASTOMMPNKWAR-UHFFFAOYSA-N
XLogP3.09
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(3-methylphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 5-methyl-2-(3-methylphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 3235982) is 5-methyl-2-(3-methylphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-methyl-2-(3-methylphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 5-methyl-2-(3-methylphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(N)=O)C(c2cccs2)n2nc(-c3cccc(C)c3)nc2N1.
What is the InChIKey of 5-methyl-2-(3-methylphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is ZJASTOMMPNKWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5OS/c1-10-5-3-6-12(9-10)17-21-18-20-11(2)14(16(19)24)15(23(18)22-17)13-7-4-8-25-13/h3-9,15H,1-2H3,(H2,19,24)(H,20,21,22).
What are the key properties of 5-methyl-2-(3-methylphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
5-methyl-2-(3-methylphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 351.44 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(3-methylphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 3235982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).