N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thiophene-2-carboxamide

C16H13N5O2S — CID 663398

IUPACN-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thiophene-2-carboxamide
SMILESO=C1CC(c2ccccc2)n2nc(NC(=O)c3cccs3)nc2N1
InChIInChI=1S/C16H13N5O2S/c22-13-9-11(10-5-2-1-3-6-10)21-16(17-13)19-15(20-21)18-14(23)12-7-4-8-24-12/h1-8,11H,9H2,(H2,17,18,19,20,22,23)
InChIKeyXGMLIPHXBAEVQN-UHFFFAOYSA-N
MW339.38 g/mol
LogP2.52
Rot. Bonds3

About N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thiophene-2-carboxamide

N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thiophene-2-carboxamide (PubChem CID 663398) has the molecular formula C16H13N5O2S and a molecular weight of 339.38 g/mol. Its IUPAC name is N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thiophene-2-carboxamide
PubChem CID663398
Molecular FormulaC16H13N5O2S
Molecular Weight339.38 g/mol
Exact Mass339.08
IUPAC NameN-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thiophene-2-carboxamide
SMILESO=C1CC(c2ccccc2)n2nc(NC(=O)c3cccs3)nc2N1
InChIInChI=1S/C16H13N5O2S/c22-13-9-11(10-5-2-1-3-6-10)21-16(17-13)19-15(20-21)18-14(23)12-7-4-8-24-12/h1-8,11H,9H2,(H2,17,18,19,20,22,23)
InChIKeyXGMLIPHXBAEVQN-UHFFFAOYSA-N
XLogP2.52
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-5-methyl-7-(thiophen-2-yl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 666727
[3,5-Bis[(phenylmethyl)amino]-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
CID 2243417
N-(5-Oxo-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-benzamide
CID 5198984
5-Methyl-7-phenyl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 5084998
N-(5-methyl-7-phenyl-1,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-thiophenecarboxamide
CID 665655
5-Methyl-7-(3-methylthiophen-2-yl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 2792775
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
5-Methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2792774
(3-benzylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)-thiophen-2-ylmethanone
CID 2816589
N-[7-(4-Fluorophenyl)-5-phenyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL]thiophene-2-carboxamide
CID 135686031

Frequently Asked Questions

What is the IUPAC name of N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thiophene-2-carboxamide?
The IUPAC name of N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thiophene-2-carboxamide (CID 663398) is N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thiophene-2-carboxamide?
The canonical SMILES for N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thiophene-2-carboxamide is O=C1CC(c2ccccc2)n2nc(NC(=O)c3cccs3)nc2N1.
What is the InChIKey of N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thiophene-2-carboxamide?
The InChIKey is XGMLIPHXBAEVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2S/c22-13-9-11(10-5-2-1-3-6-10)21-16(17-13)19-15(20-21)18-14(23)12-7-4-8-24-12/h1-8,11H,9H2,(H2,17,18,19,20,22,23).
What are the key properties of N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thiophene-2-carboxamide?
N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thiophene-2-carboxamide has a molecular weight of 339.38 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 663398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).