4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-ethylbenzamide

C22H25N7O — CID 166883955

IUPAC4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-ethylbenzamide
SMILES[H]/N=C/c1c(N)ccc(Nc2nc(-c3ccc(C(=O)NCC)cc3)nn2C)c1C1CC1
InChIInChI=1S/C22H25N7O/c1-3-25-21(30)15-8-6-14(7-9-15)20-27-22(29(2)28-20)26-18-11-10-17(24)16(12-23)19(18)13-4-5-13/h6-13,23H,3-5,24H2,1-2H3,(H,25,30)(H,26,27,28)/b23-12+
InChIKeyJEEQLIOWUOTASQ-FSJBWODESA-N
MW403.49 g/mol
LogP3.43
Rot. Bonds7

About 4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-ethylbenzamide

4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-ethylbenzamide (PubChem CID 166883955) has the molecular formula C22H25N7O and a molecular weight of 403.49 g/mol. Its IUPAC name is 4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-ethylbenzamide.

Molecular Properties

Compound Name4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-ethylbenzamide
PubChem CID166883955
Molecular FormulaC22H25N7O
Molecular Weight403.49 g/mol
Exact Mass403.21
IUPAC Name4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-ethylbenzamide
SMILES[H]/N=C/c1c(N)ccc(Nc2nc(-c3ccc(C(=O)NCC)cc3)nn2C)c1C1CC1
InChIInChI=1S/C22H25N7O/c1-3-25-21(30)15-8-6-14(7-9-15)20-27-22(29(2)28-20)26-18-11-10-17(24)16(12-23)19(18)13-4-5-13/h6-13,23H,3-5,24H2,1-2H3,(H,25,30)(H,26,27,28)/b23-12+
InChIKeyJEEQLIOWUOTASQ-FSJBWODESA-N
XLogP3.43
TPSA121.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.43
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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Related Compounds

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
4-[5-(4-amino-2-ethyl-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-cyclopropyl-2-methoxybenzamide
CID 167335205
N-(2-amino-2-methylpropyl)-4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]benzamide
CID 155792101
N-ethyl-4-[1-methyl-5-[(4-prop-1-en-2-yl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]benzamide
CID 139348288
2-[6-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-propan-2-ylacetamide
CID 155792056
4-[5-(2-cyclopropyl-3,4-dimethylanilino)-1-piperidin-4-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 139365763
4-[5-(4-amino-3-methanimidoyl-2-methylanilino)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 155792171
4-(3-amino-4-methanimidoyl-5,6,7,8-tetrahydrophenanthren-9-yl)-N-(cyclopropylmethyl)benzamide;molecular hydrogen
CID 170610536
4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(1-methylazetidin-3-yl)benzamide
CID 155792080
N-[(3-amino-6-cyclopropyl-2-methanimidoylphenyl)methyl]-3,4,5-trifluorobenzamide
CID 146642760
4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2-methoxybenzamide
CID 153329047
3-amino-4-(2,2-dicyclopropylethylamino)-N-ethylbenzamide
CID 82990421

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-ethylbenzamide?
The IUPAC name of 4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-ethylbenzamide (CID 166883955) is 4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-ethylbenzamide.
What is the SMILES notation for 4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-ethylbenzamide?
The canonical SMILES for 4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-ethylbenzamide is [H]/N=C/c1c(N)ccc(Nc2nc(-c3ccc(C(=O)NCC)cc3)nn2C)c1C1CC1.
What is the InChIKey of 4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-ethylbenzamide?
The InChIKey is JEEQLIOWUOTASQ-FSJBWODESA-N. The full InChI is InChI=1S/C22H25N7O/c1-3-25-21(30)15-8-6-14(7-9-15)20-27-22(29(2)28-20)26-18-11-10-17(24)16(12-23)19(18)13-4-5-13/h6-13,23H,3-5,24H2,1-2H3,(H,25,30)(H,26,27,28)/b23-12+.
What are the key properties of 4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-ethylbenzamide?
4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-ethylbenzamide has a molecular weight of 403.49 g/mol, XLogP of 3.43, 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-2-cyclopropyl-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-ethylbenzamide is sourced from PubChem (CID 166883955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).