4-[5-(4-amino-3-methanimidoyl-2-propan-2-ylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide

C22H24F3N7O — CID 167157801

IUPAC4-[5-(4-amino-3-methanimidoyl-2-propan-2-ylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILES[H]/N=C/c1c(N)ccc(Nc2nc(-c3ccc(C(=O)NCC(F)(F)F)cc3)nn2C)c1C(C)C
InChIInChI=1S/C22H24F3N7O/c1-12(2)18-15(10-26)16(27)8-9-17(18)29-21-30-19(31-32(21)3)13-4-6-14(7-5-13)20(33)28-11-22(23,24)25/h4-10,12,26H,11,27H2,1-3H3,(H,28,33)(H,29,30,31)/b26-10+
InChIKeyZRWZLNQQAXRZPL-NSKAYECMSA-N
MW459.48 g/mol
LogP4.22
Rot. Bonds7

About 4-[5-(4-amino-3-methanimidoyl-2-propan-2-ylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide

4-[5-(4-amino-3-methanimidoyl-2-propan-2-ylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 167157801) has the molecular formula C22H24F3N7O and a molecular weight of 459.48 g/mol. Its IUPAC name is 4-[5-(4-amino-3-methanimidoyl-2-propan-2-ylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[5-(4-amino-3-methanimidoyl-2-propan-2-ylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID167157801
Molecular FormulaC22H24F3N7O
Molecular Weight459.48 g/mol
Exact Mass459.20
IUPAC Name4-[5-(4-amino-3-methanimidoyl-2-propan-2-ylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILES[H]/N=C/c1c(N)ccc(Nc2nc(-c3ccc(C(=O)NCC(F)(F)F)cc3)nn2C)c1C(C)C
InChIInChI=1S/C22H24F3N7O/c1-12(2)18-15(10-26)16(27)8-9-17(18)29-21-30-19(31-32(21)3)13-4-6-14(7-5-13)20(33)28-11-22(23,24)25/h4-10,12,26H,11,27H2,1-3H3,(H,28,33)(H,29,30,31)/b26-10+
InChIKeyZRWZLNQQAXRZPL-NSKAYECMSA-N
XLogP4.22
TPSA121.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-amino-3-methanimidoyl-2-propan-2-ylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[5-(4-amino-3-methanimidoyl-2-propan-2-ylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide (CID 167157801) is 4-[5-(4-amino-3-methanimidoyl-2-propan-2-ylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[5-(4-amino-3-methanimidoyl-2-propan-2-ylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[5-(4-amino-3-methanimidoyl-2-propan-2-ylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide is [H]/N=C/c1c(N)ccc(Nc2nc(-c3ccc(C(=O)NCC(F)(F)F)cc3)nn2C)c1C(C)C.
What is the InChIKey of 4-[5-(4-amino-3-methanimidoyl-2-propan-2-ylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is ZRWZLNQQAXRZPL-NSKAYECMSA-N. The full InChI is InChI=1S/C22H24F3N7O/c1-12(2)18-15(10-26)16(27)8-9-17(18)29-21-30-19(31-32(21)3)13-4-6-14(7-5-13)20(33)28-11-22(23,24)25/h4-10,12,26H,11,27H2,1-3H3,(H,28,33)(H,29,30,31)/b26-10+.
What are the key properties of 4-[5-(4-amino-3-methanimidoyl-2-propan-2-ylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
4-[5-(4-amino-3-methanimidoyl-2-propan-2-ylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 459.48 g/mol, XLogP of 4.22, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-amino-3-methanimidoyl-2-propan-2-ylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 167157801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).