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

C23H27N7O2 — CID 167335205

IUPAC4-[5-(4-amino-2-ethyl-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-cyclopropyl-2-methoxybenzamide
SMILES[H]/N=C/c1c(N)ccc(Nc2nc(-c3ccc(C(=O)NC4CC4)c(OC)c3)nn2C)c1CC
InChIInChI=1S/C23H27N7O2/c1-4-15-17(12-24)18(25)9-10-19(15)27-23-28-21(29-30(23)2)13-5-8-16(20(11-13)32-3)22(31)26-14-6-7-14/h5,8-12,14,24H,4,6-7,25H2,1-3H3,(H,26,31)(H,27,28,29)/b24-12+
InChIKeyQJCKJVKDONKMTA-WYMPLXKRSA-N
MW433.52 g/mol
LogP3.27
Rot. Bonds8

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

4-[5-(4-amino-2-ethyl-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-cyclopropyl-2-methoxybenzamide (PubChem CID 167335205) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is 4-[5-(4-amino-2-ethyl-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-cyclopropyl-2-methoxybenzamide.

Molecular Properties

Compound Name4-[5-(4-amino-2-ethyl-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-cyclopropyl-2-methoxybenzamide
PubChem CID167335205
Molecular FormulaC23H27N7O2
Molecular Weight433.52 g/mol
Exact Mass433.22
IUPAC Name4-[5-(4-amino-2-ethyl-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-cyclopropyl-2-methoxybenzamide
SMILES[H]/N=C/c1c(N)ccc(Nc2nc(-c3ccc(C(=O)NC4CC4)c(OC)c3)nn2C)c1CC
InChIInChI=1S/C23H27N7O2/c1-4-15-17(12-24)18(25)9-10-19(15)27-23-28-21(29-30(23)2)13-5-8-16(20(11-13)32-3)22(31)26-14-6-7-14/h5,8-12,14,24H,4,6-7,25H2,1-3H3,(H,26,31)(H,27,28,29)/b24-12+
InChIKeyQJCKJVKDONKMTA-WYMPLXKRSA-N
XLogP3.27
TPSA130.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-2-ethyl-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-cyclopropyl-2-methoxybenzamide?
The IUPAC name of 4-[5-(4-amino-2-ethyl-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-cyclopropyl-2-methoxybenzamide (CID 167335205) is 4-[5-(4-amino-2-ethyl-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-cyclopropyl-2-methoxybenzamide.
What is the SMILES notation for 4-[5-(4-amino-2-ethyl-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-cyclopropyl-2-methoxybenzamide?
The canonical SMILES for 4-[5-(4-amino-2-ethyl-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-cyclopropyl-2-methoxybenzamide is [H]/N=C/c1c(N)ccc(Nc2nc(-c3ccc(C(=O)NC4CC4)c(OC)c3)nn2C)c1CC.
What is the InChIKey of 4-[5-(4-amino-2-ethyl-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-cyclopropyl-2-methoxybenzamide?
The InChIKey is QJCKJVKDONKMTA-WYMPLXKRSA-N. The full InChI is InChI=1S/C23H27N7O2/c1-4-15-17(12-24)18(25)9-10-19(15)27-23-28-21(29-30(23)2)13-5-8-16(20(11-13)32-3)22(31)26-14-6-7-14/h5,8-12,14,24H,4,6-7,25H2,1-3H3,(H,26,31)(H,27,28,29)/b24-12+.
What are the key properties of 4-[5-(4-amino-2-ethyl-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-cyclopropyl-2-methoxybenzamide?
4-[5-(4-amino-2-ethyl-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-cyclopropyl-2-methoxybenzamide has a molecular weight of 433.52 g/mol, XLogP of 3.27, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-amino-2-ethyl-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-cyclopropyl-2-methoxybenzamide is sourced from PubChem (CID 167335205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).