N-[2-(4-methylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]thiophene-2-carboxamide

C17H13N5O2S — CID 135400125

IUPACN-[2-(4-methylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]thiophene-2-carboxamide
SMILESCc1ccc(-c2nc3[nH]c(=O)cc(NC(=O)c4cccs4)n3n2)cc1
InChIInChI=1S/C17H13N5O2S/c1-10-4-6-11(7-5-10)15-20-17-19-14(23)9-13(22(17)21-15)18-16(24)12-3-2-8-25-12/h2-9H,1H3,(H,18,24)(H,19,20,21,23)
InChIKeyIPPPNPFXUKJAHV-UHFFFAOYSA-N
MW351.39 g/mol
LogP2.71
Rot. Bonds3

About N-[2-(4-methylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]thiophene-2-carboxamide

N-[2-(4-methylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]thiophene-2-carboxamide (PubChem CID 135400125) has the molecular formula C17H13N5O2S and a molecular weight of 351.39 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]thiophene-2-carboxamide
PubChem CID135400125
Molecular FormulaC17H13N5O2S
Molecular Weight351.39 g/mol
Exact Mass351.08
IUPAC NameN-[2-(4-methylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]thiophene-2-carboxamide
SMILESCc1ccc(-c2nc3[nH]c(=O)cc(NC(=O)c4cccs4)n3n2)cc1
InChIInChI=1S/C17H13N5O2S/c1-10-4-6-11(7-5-10)15-20-17-19-14(23)9-13(22(17)21-15)18-16(24)12-3-2-8-25-12/h2-9H,1H3,(H,18,24)(H,19,20,21,23)
InChIKeyIPPPNPFXUKJAHV-UHFFFAOYSA-N
XLogP2.71
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(4-methylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]thiophene-2-carboxamide (CID 135400125) is N-[2-(4-methylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(4-methylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(4-methylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]thiophene-2-carboxamide is Cc1ccc(-c2nc3[nH]c(=O)cc(NC(=O)c4cccs4)n3n2)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]thiophene-2-carboxamide?
The InChIKey is IPPPNPFXUKJAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O2S/c1-10-4-6-11(7-5-10)15-20-17-19-14(23)9-13(22(17)21-15)18-16(24)12-3-2-8-25-12/h2-9H,1H3,(H,18,24)(H,19,20,21,23).
What are the key properties of N-[2-(4-methylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]thiophene-2-carboxamide?
N-[2-(4-methylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]thiophene-2-carboxamide has a molecular weight of 351.39 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]thiophene-2-carboxamide is sourced from PubChem (CID 135400125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).