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

C23H20ClN5O3 — CID 665516

IUPACN-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide
SMILESCOc1ccc(C2CC(c3ccc(Cl)cc3)Nc3nc(NC(=O)c4ccco4)nn32)cc1
InChIInChI=1S/C23H20ClN5O3/c1-31-17-10-6-15(7-11-17)19-13-18(14-4-8-16(24)9-5-14)25-23-27-22(28-29(19)23)26-21(30)20-3-2-12-32-20/h2-12,18-19H,13H2,1H3,(H2,25,26,27,28,30)
InChIKeyTVHKAQHCZSRLDN-UHFFFAOYSA-N
MW449.90 g/mol
LogP4.93
Rot. Bonds5

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

N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide (PubChem CID 665516) has the molecular formula C23H20ClN5O3 and a molecular weight of 449.90 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide
PubChem CID665516
Molecular FormulaC23H20ClN5O3
Molecular Weight449.90 g/mol
Exact Mass449.13
IUPAC NameN-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide
SMILESCOc1ccc(C2CC(c3ccc(Cl)cc3)Nc3nc(NC(=O)c4ccco4)nn32)cc1
InChIInChI=1S/C23H20ClN5O3/c1-31-17-10-6-15(7-11-17)19-13-18(14-4-8-16(24)9-5-14)25-23-27-22(28-29(19)23)26-21(30)20-3-2-12-32-20/h2-12,18-19H,13H2,1H3,(H2,25,26,27,28,30)
InChIKeyTVHKAQHCZSRLDN-UHFFFAOYSA-N
XLogP4.93
TPSA94.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.90
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-methyl-7-phenyl-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)furan-2-carboxamide
CID 665804
N-[5-(4-chlorophenyl)-7-phenyl-1,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide
CID 665795
N-[5-(4-Chlorophenyl)-7-(4-methylphenyl)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL]furan-2-carboxamide
CID 2945756
N-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide
CID 3727561
5-(4-Chlorophenyl)-7-(furan-2-yl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 645203
7-(Furan-2-yl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 2947422
5-(3,4-Dichlorophenyl)-7-(furan-2-yl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 662337
N-[7-(2-chlorophenyl)-5-(4-methoxyphenyl)-1,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide
CID 663505
N-[5,7-bis(4-chlorophenyl)-1,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide
CID 664173
N-[7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide
CID 5009484
N-(5,7-diphenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)furan-2-carboxamide
CID 644387
5-(2,4-Dichlorophenyl)-7-(furan-2-yl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 649077

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide?
The IUPAC name of N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide (CID 665516) is N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide is COc1ccc(C2CC(c3ccc(Cl)cc3)Nc3nc(NC(=O)c4ccco4)nn32)cc1.
What is the InChIKey of N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide?
The InChIKey is TVHKAQHCZSRLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O3/c1-31-17-10-6-15(7-11-17)19-13-18(14-4-8-16(24)9-5-14)25-23-27-22(28-29(19)23)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-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide?
N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide has a molecular weight of 449.90 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide is sourced from PubChem (CID 665516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).