N-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide

C23H20FN5O2S — CID 4040104

IUPACN-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide
SMILESCOc1ccc(C2CC(c3ccc(F)cc3)n3nc(NC(=O)c4cccs4)nc3N2)cc1
InChIInChI=1S/C23H20FN5O2S/c1-31-17-10-6-14(7-11-17)18-13-19(15-4-8-16(24)9-5-15)29-23(25-18)27-22(28-29)26-21(30)20-3-2-12-32-20/h2-12,18-19H,13H2,1H3,(H2,25,26,27,28,30)
InChIKeyKIXOQLCUOMHEKT-UHFFFAOYSA-N
MW449.51 g/mol
LogP4.89
Rot. Bonds5

About N-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide

N-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide (PubChem CID 4040104) has the molecular formula C23H20FN5O2S and a molecular weight of 449.51 g/mol. Its IUPAC name is N-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide
PubChem CID4040104
Molecular FormulaC23H20FN5O2S
Molecular Weight449.51 g/mol
Exact Mass449.13
IUPAC NameN-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide
SMILESCOc1ccc(C2CC(c3ccc(F)cc3)n3nc(NC(=O)c4cccs4)nc3N2)cc1
InChIInChI=1S/C23H20FN5O2S/c1-31-17-10-6-14(7-11-17)18-13-19(15-4-8-16(24)9-5-15)29-23(25-18)27-22(28-29)26-21(30)20-3-2-12-32-20/h2-12,18-19H,13H2,1H3,(H2,25,26,27,28,30)
InChIKeyKIXOQLCUOMHEKT-UHFFFAOYSA-N
XLogP4.89
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide (CID 4040104) is N-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[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-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide is COc1ccc(C2CC(c3ccc(F)cc3)n3nc(NC(=O)c4cccs4)nc3N2)cc1.
What is the InChIKey of N-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide?
The InChIKey is KIXOQLCUOMHEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O2S/c1-31-17-10-6-14(7-11-17)18-13-19(15-4-8-16(24)9-5-15)29-23(25-18)27-22(28-29)26-21(30)20-3-2-12-32-20/h2-12,18-19H,13H2,1H3,(H2,25,26,27,28,30).
What are the key properties of N-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide?
N-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide has a molecular weight of 449.51 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 4040104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).