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

C22H16FN5OS — CID 135686031

IUPACN-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide
SMILESO=C(Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccccc1)N2)c1cccs1
InChIInChI=1S/C22H16FN5OS/c23-16-10-8-15(9-11-16)18-13-17(14-5-2-1-3-6-14)24-22-26-21(27-28(18)22)25-20(29)19-7-4-12-30-19/h1-13,18H,(H2,24,25,26,27,29)
InChIKeyLEFNIYHINGUGSW-UHFFFAOYSA-N
MW417.47 g/mol
LogP4.79
Rot. Bonds4

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

N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide (PubChem CID 135686031) has the molecular formula C22H16FN5OS and a molecular weight of 417.47 g/mol. Its IUPAC name is N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide
PubChem CID135686031
Molecular FormulaC22H16FN5OS
Molecular Weight417.47 g/mol
Exact Mass417.11
IUPAC NameN-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide
SMILESO=C(Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccccc1)N2)c1cccs1
InChIInChI=1S/C22H16FN5OS/c23-16-10-8-15(9-11-16)18-13-17(14-5-2-1-3-6-14)24-22-26-21(27-28(18)22)25-20(29)19-7-4-12-30-19/h1-13,18H,(H2,24,25,26,27,29)
InChIKeyLEFNIYHINGUGSW-UHFFFAOYSA-N
XLogP4.79
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-fluorobenzyl)-3-phenyl-1-(2-thienylcarbonyl)-1H-1,2,4-triazol-5-amine
CID 2206587
[3,5-Bis[(phenylmethyl)amino]-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
CID 2243417
2-[(2-fluorobenzyl)thio]-9-thien-2-yl-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 3243998
N-(5-oxo-7-phenyl-3,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thiophene-2-carboxamide
CID 663398
N-(5-methyl-7-phenyl-1,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-thiophenecarboxamide
CID 665655
4-ethyl-5-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3-thiophenecarboxamide
CID 1246094
2-(Benzylsulfanyl)-5-methyl-7-(thiophen-2-YL)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 2948016
2-{[(2-fluorophenyl)methyl]sulfanyl}-5-methyl-7-(thiophen-2-yl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3557847
2-Benzylsulfanyl-5-methyl-7-thiophen-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 137090938
N-[5-(4-Chlorophenyl)-7-(4-fluorophenyl)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL]thiophene-2-carboxamide
CID 3321983
N-[7-(4-fluorophenyl)-5-phenyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 4663804
N-(5,7-diphenyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-fluorobenzamide
CID 3776817

Frequently Asked Questions

What is the IUPAC name of N-[7-(4-fluorophenyl)-5-phenyl-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-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide (CID 135686031) is N-[7-(4-fluorophenyl)-5-phenyl-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-phenyl-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-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide is O=C(Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccccc1)N2)c1cccs1.
What is the InChIKey of N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide?
The InChIKey is LEFNIYHINGUGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5OS/c23-16-10-8-15(9-11-16)18-13-17(14-5-2-1-3-6-14)24-22-26-21(27-28(18)22)25-20(29)19-7-4-12-30-19/h1-13,18H,(H2,24,25,26,27,29).
What are the key properties of N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide?
N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 4.79, 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-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 135686031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).