1-[7,8-bis(4-chlorophenyl)-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-(ethylamino)azetidine-3-carboxamide

C23H21Cl2N7O2 — CID 58772845

IUPAC1-[7,8-bis(4-chlorophenyl)-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-(ethylamino)azetidine-3-carboxamide
SMILESCCNC1(C(N)=O)CN(c2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)c3n[nH]c(=O)n23)C1
InChIInChI=1S/C23H21Cl2N7O2/c1-2-27-23(20(26)33)11-31(12-23)21-28-18(14-5-9-16(25)10-6-14)17(13-3-7-15(24)8-4-13)19-29-30-22(34)32(19)21/h3-10,27H,2,11-12H2,1H3,(H2,26,33)(H,30,34)
InChIKeyAGXGEPIPRJZVQN-UHFFFAOYSA-N
MW498.37 g/mol
LogP2.71
Rot. Bonds6

About 1-[7,8-bis(4-chlorophenyl)-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-(ethylamino)azetidine-3-carboxamide

1-[7,8-bis(4-chlorophenyl)-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-(ethylamino)azetidine-3-carboxamide (PubChem CID 58772845) has the molecular formula C23H21Cl2N7O2 and a molecular weight of 498.37 g/mol. Its IUPAC name is 1-[7,8-bis(4-chlorophenyl)-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-(ethylamino)azetidine-3-carboxamide.

Molecular Properties

Compound Name1-[7,8-bis(4-chlorophenyl)-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-(ethylamino)azetidine-3-carboxamide
PubChem CID58772845
Molecular FormulaC23H21Cl2N7O2
Molecular Weight498.37 g/mol
Exact Mass497.11
IUPAC Name1-[7,8-bis(4-chlorophenyl)-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-(ethylamino)azetidine-3-carboxamide
SMILESCCNC1(C(N)=O)CN(c2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)c3n[nH]c(=O)n23)C1
InChIInChI=1S/C23H21Cl2N7O2/c1-2-27-23(20(26)33)11-31(12-23)21-28-18(14-5-9-16(25)10-6-14)17(13-3-7-15(24)8-4-13)19-29-30-22(34)32(19)21/h3-10,27H,2,11-12H2,1H3,(H2,26,33)(H,30,34)
InChIKeyAGXGEPIPRJZVQN-UHFFFAOYSA-N
XLogP2.71
TPSA121.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.37
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[7,8-bis(4-chlorophenyl)-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-(ethylamino)azetidine-3-carboxamide?
The IUPAC name of 1-[7,8-bis(4-chlorophenyl)-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-(ethylamino)azetidine-3-carboxamide (CID 58772845) is 1-[7,8-bis(4-chlorophenyl)-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-(ethylamino)azetidine-3-carboxamide.
What is the SMILES notation for 1-[7,8-bis(4-chlorophenyl)-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-(ethylamino)azetidine-3-carboxamide?
The canonical SMILES for 1-[7,8-bis(4-chlorophenyl)-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-(ethylamino)azetidine-3-carboxamide is CCNC1(C(N)=O)CN(c2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)c3n[nH]c(=O)n23)C1.
What is the InChIKey of 1-[7,8-bis(4-chlorophenyl)-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-(ethylamino)azetidine-3-carboxamide?
The InChIKey is AGXGEPIPRJZVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N7O2/c1-2-27-23(20(26)33)11-31(12-23)21-28-18(14-5-9-16(25)10-6-14)17(13-3-7-15(24)8-4-13)19-29-30-22(34)32(19)21/h3-10,27H,2,11-12H2,1H3,(H2,26,33)(H,30,34).
What are the key properties of 1-[7,8-bis(4-chlorophenyl)-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-(ethylamino)azetidine-3-carboxamide?
1-[7,8-bis(4-chlorophenyl)-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-(ethylamino)azetidine-3-carboxamide has a molecular weight of 498.37 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7,8-bis(4-chlorophenyl)-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-(ethylamino)azetidine-3-carboxamide is sourced from PubChem (CID 58772845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).