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

C23H18FN5OS — CID 135970554

IUPACN-[7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide
SMILESCc1ccc(C2=CC(c3ccc(F)cc3)n3nc(NC(=O)c4cccs4)nc3N2)cc1
InChIInChI=1S/C23H18FN5OS/c1-14-4-6-15(7-5-14)18-13-19(16-8-10-17(24)11-9-16)29-23(25-18)27-22(28-29)26-21(30)20-3-2-12-31-20/h2-13,19H,1H3,(H2,25,26,27,28,30)
InChIKeyXFAINTNZTASONW-UHFFFAOYSA-N
MW431.50 g/mol
LogP5.10
Rot. Bonds4

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

N-[7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide (PubChem CID 135970554) has the molecular formula C23H18FN5OS and a molecular weight of 431.50 g/mol. Its IUPAC name is N-[7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide
PubChem CID135970554
Molecular FormulaC23H18FN5OS
Molecular Weight431.50 g/mol
Exact Mass431.12
IUPAC NameN-[7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide
SMILESCc1ccc(C2=CC(c3ccc(F)cc3)n3nc(NC(=O)c4cccs4)nc3N2)cc1
InChIInChI=1S/C23H18FN5OS/c1-14-4-6-15(7-5-14)18-13-19(16-8-10-17(24)11-9-16)29-23(25-18)27-22(28-29)26-21(30)20-3-2-12-31-20/h2-13,19H,1H3,(H2,25,26,27,28,30)
InChIKeyXFAINTNZTASONW-UHFFFAOYSA-N
XLogP5.10
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide (CID 135970554) is N-[7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide is Cc1ccc(C2=CC(c3ccc(F)cc3)n3nc(NC(=O)c4cccs4)nc3N2)cc1.
What is the InChIKey of N-[7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide?
The InChIKey is XFAINTNZTASONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5OS/c1-14-4-6-15(7-5-14)18-13-19(16-8-10-17(24)11-9-16)29-23(25-18)27-22(28-29)26-21(30)20-3-2-12-31-20/h2-13,19H,1H3,(H2,25,26,27,28,30).
What are the key properties of N-[7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide?
N-[7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide has a molecular weight of 431.50 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 135970554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).