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

C23H21N5O2S — CID 664644

IUPACN-[5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide
SMILESCOc1ccc(C2CC(c3ccccc3)n3nc(NC(=O)c4cccs4)nc3N2)cc1
InChIInChI=1S/C23H21N5O2S/c1-30-17-11-9-15(10-12-17)18-14-19(16-6-3-2-4-7-16)28-23(24-18)26-22(27-28)25-21(29)20-8-5-13-31-20/h2-13,18-19H,14H2,1H3,(H2,24,25,26,27,29)
InChIKeyCLWUXKMSFRDJQH-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.75
Rot. Bonds5

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

N-[5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide (PubChem CID 664644) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is N-[5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide
PubChem CID664644
Molecular FormulaC23H21N5O2S
Molecular Weight431.52 g/mol
Exact Mass431.14
IUPAC NameN-[5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide
SMILESCOc1ccc(C2CC(c3ccccc3)n3nc(NC(=O)c4cccs4)nc3N2)cc1
InChIInChI=1S/C23H21N5O2S/c1-30-17-11-9-15(10-12-17)18-14-19(16-6-3-2-4-7-16)28-23(24-18)26-22(27-28)25-21(29)20-8-5-13-31-20/h2-13,18-19H,14H2,1H3,(H2,24,25,26,27,29)
InChIKeyCLWUXKMSFRDJQH-UHFFFAOYSA-N
XLogP4.75
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide (CID 664644) is N-[5-(4-methoxyphenyl)-7-phenyl-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-[5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide is COc1ccc(C2CC(c3ccccc3)n3nc(NC(=O)c4cccs4)nc3N2)cc1.
What is the InChIKey of N-[5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide?
The InChIKey is CLWUXKMSFRDJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S/c1-30-17-11-9-15(10-12-17)18-14-19(16-6-3-2-4-7-16)28-23(24-18)26-22(27-28)25-21(29)20-8-5-13-31-20/h2-13,18-19H,14H2,1H3,(H2,24,25,26,27,29).
What are the key properties of N-[5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide?
N-[5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide has a molecular weight of 431.52 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 664644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).