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

C22H18ClN5O2 — CID 665795

IUPACN-[5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide
SMILESO=C(Nc1nc2n(n1)C(c1ccccc1)CC(c1ccc(Cl)cc1)N2)c1ccco1
InChIInChI=1S/C22H18ClN5O2/c23-16-10-8-14(9-11-16)17-13-18(15-5-2-1-3-6-15)28-22(24-17)26-21(27-28)25-20(29)19-7-4-12-30-19/h1-12,17-18H,13H2,(H2,24,25,26,27,29)
InChIKeyNEVMOMRLRQYLOS-UHFFFAOYSA-N
MW419.87 g/mol
LogP4.92
Rot. Bonds4

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

N-[5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide (PubChem CID 665795) has the molecular formula C22H18ClN5O2 and a molecular weight of 419.87 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-7-phenyl-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-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide
PubChem CID665795
Molecular FormulaC22H18ClN5O2
Molecular Weight419.87 g/mol
Exact Mass419.11
IUPAC NameN-[5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide
SMILESO=C(Nc1nc2n(n1)C(c1ccccc1)CC(c1ccc(Cl)cc1)N2)c1ccco1
InChIInChI=1S/C22H18ClN5O2/c23-16-10-8-14(9-11-16)17-13-18(15-5-2-1-3-6-15)28-22(24-17)26-21(27-28)25-20(29)19-7-4-12-30-19/h1-12,17-18H,13H2,(H2,24,25,26,27,29)
InChIKeyNEVMOMRLRQYLOS-UHFFFAOYSA-N
XLogP4.92
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(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
N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-1,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-furancarboxamide
CID 665516
3-(4-chlorophenyl)-1-(2-furoyl)-N-(2-furylmethyl)-1H-1,2,4-triazol-5-amine
CID 2207969
3-(4-chlorophenyl)-N-(2-furylmethyl)-1-(phenoxyacetyl)-1H-1,2,4-triazol-5-amine
CID 2210473
N,N'-dibenzyl-1-(2-furoyl)-1H-1,2,4-triazole-3,5-diamine
CID 2243191
N-Benzyl-3-(4-chlorophenyl)-1-(furan-2-carbonyl)-1H-1,2,4-triazol-5-amine
CID 15991336
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-[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

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-7-phenyl-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-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide (CID 665795) is N-[5-(4-chlorophenyl)-7-phenyl-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-phenyl-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-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide is O=C(Nc1nc2n(n1)C(c1ccccc1)CC(c1ccc(Cl)cc1)N2)c1ccco1.
What is the InChIKey of N-[5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide?
The InChIKey is NEVMOMRLRQYLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O2/c23-16-10-8-14(9-11-16)17-13-18(15-5-2-1-3-6-15)28-22(24-17)26-21(27-28)25-20(29)19-7-4-12-30-19/h1-12,17-18H,13H2,(H2,24,25,26,27,29).
What are the key properties of N-[5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide?
N-[5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide has a molecular weight of 419.87 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide is sourced from PubChem (CID 665795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).