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

C22H16ClN5OS — CID 136899153

IUPACN-[(7S)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide
SMILESO=C(Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C=C(c1ccccc1)N2)c1cccs1
InChIInChI=1S/C22H16ClN5OS/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)/t18-/m0/s1
InChIKeyVTHCPAGNJDAITO-SFHVURJKSA-N
MW433.92 g/mol
LogP5.30
Rot. Bonds4

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

N-[(7S)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide (PubChem CID 136899153) has the molecular formula C22H16ClN5OS and a molecular weight of 433.92 g/mol. Its IUPAC name is N-[(7S)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(7S)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide
PubChem CID136899153
Molecular FormulaC22H16ClN5OS
Molecular Weight433.92 g/mol
Exact Mass433.08
IUPAC NameN-[(7S)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide
SMILESO=C(Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C=C(c1ccccc1)N2)c1cccs1
InChIInChI=1S/C22H16ClN5OS/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)/t18-/m0/s1
InChIKeyVTHCPAGNJDAITO-SFHVURJKSA-N
XLogP5.30
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.92
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(7S)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(7S)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide (CID 136899153) is N-[(7S)-7-(4-chlorophenyl)-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-[(7S)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(7S)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide is O=C(Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C=C(c1ccccc1)N2)c1cccs1.
What is the InChIKey of N-[(7S)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide?
The InChIKey is VTHCPAGNJDAITO-SFHVURJKSA-N. The full InChI is InChI=1S/C22H16ClN5OS/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)/t18-/m0/s1.
What are the key properties of N-[(7S)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide?
N-[(7S)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide has a molecular weight of 433.92 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 136899153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).