4-[3-(4-amino-3-methanimidoyl-2-methylanilino)-1H-1,2,4-triazol-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide

C20H20F3N7O2 — CID 167335183

IUPAC4-[3-(4-amino-3-methanimidoyl-2-methylanilino)-1H-1,2,4-triazol-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
SMILES[H]/N=C/c1c(N)ccc(Nc2n[nH]c(-c3ccc(C(=O)NCC(F)(F)F)c(OC)c3)n2)c1C
InChIInChI=1S/C20H20F3N7O2/c1-10-13(8-24)14(25)5-6-15(10)27-19-28-17(29-30-19)11-3-4-12(16(7-11)32-2)18(31)26-9-20(21,22)23/h3-8,24H,9,25H2,1-2H3,(H,26,31)(H2,27,28,29,30)/b24-8+
InChIKeyLGRFQTJTQINGFE-KTZMUZOWSA-N
MW447.42 g/mol
LogP3.40
Rot. Bonds7

About 4-[3-(4-amino-3-methanimidoyl-2-methylanilino)-1H-1,2,4-triazol-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide

4-[3-(4-amino-3-methanimidoyl-2-methylanilino)-1H-1,2,4-triazol-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 167335183) has the molecular formula C20H20F3N7O2 and a molecular weight of 447.42 g/mol. Its IUPAC name is 4-[3-(4-amino-3-methanimidoyl-2-methylanilino)-1H-1,2,4-triazol-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[3-(4-amino-3-methanimidoyl-2-methylanilino)-1H-1,2,4-triazol-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID167335183
Molecular FormulaC20H20F3N7O2
Molecular Weight447.42 g/mol
Exact Mass447.16
IUPAC Name4-[3-(4-amino-3-methanimidoyl-2-methylanilino)-1H-1,2,4-triazol-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
SMILES[H]/N=C/c1c(N)ccc(Nc2n[nH]c(-c3ccc(C(=O)NCC(F)(F)F)c(OC)c3)n2)c1C
InChIInChI=1S/C20H20F3N7O2/c1-10-13(8-24)14(25)5-6-15(10)27-19-28-17(29-30-19)11-3-4-12(16(7-11)32-2)18(31)26-9-20(21,22)23/h3-8,24H,9,25H2,1-2H3,(H,26,31)(H2,27,28,29,30)/b24-8+
InChIKeyLGRFQTJTQINGFE-KTZMUZOWSA-N
XLogP3.40
TPSA141.80 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 53.40
H-Bond Donors ≤ 55
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-methylanilino)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 155792171
4-[3-[(4-chloro-1H-indazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 139365838
4-[5-(4-amino-3-methanimidoyl-2-methylanilino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-[2-(methylamino)ethyl]benzamide
CID 166883904
2-chloro-1-N-[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-methanimidoylbenzene-1,4-diamine
CID 167157721
4-[1-ethyl-5-[(4-methyl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 149342561
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
3-(4-methoxyphenyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide
CID 70732817
4-[5-(4-amino-2-ethyl-3-methanimidoylanilino)-1-methyl-1,2,4-triazol-3-yl]-N-cyclopropyl-2-methoxybenzamide
CID 167335205
2-[2-methoxy-4-[3-[(4-methyl-1H-indazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-N-propan-2-ylacetamide
CID 139365834
6-chloro-4-methoxy-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 172609966
4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 155792250
2-methoxy-4-[1-methyl-5-(1H-pyrazolo[5,4-b]pyridin-5-ylmethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 159487947

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-amino-3-methanimidoyl-2-methylanilino)-1H-1,2,4-triazol-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[3-(4-amino-3-methanimidoyl-2-methylanilino)-1H-1,2,4-triazol-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide (CID 167335183) is 4-[3-(4-amino-3-methanimidoyl-2-methylanilino)-1H-1,2,4-triazol-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[3-(4-amino-3-methanimidoyl-2-methylanilino)-1H-1,2,4-triazol-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[3-(4-amino-3-methanimidoyl-2-methylanilino)-1H-1,2,4-triazol-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide is [H]/N=C/c1c(N)ccc(Nc2n[nH]c(-c3ccc(C(=O)NCC(F)(F)F)c(OC)c3)n2)c1C.
What is the InChIKey of 4-[3-(4-amino-3-methanimidoyl-2-methylanilino)-1H-1,2,4-triazol-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is LGRFQTJTQINGFE-KTZMUZOWSA-N. The full InChI is InChI=1S/C20H20F3N7O2/c1-10-13(8-24)14(25)5-6-15(10)27-19-28-17(29-30-19)11-3-4-12(16(7-11)32-2)18(31)26-9-20(21,22)23/h3-8,24H,9,25H2,1-2H3,(H,26,31)(H2,27,28,29,30)/b24-8+.
What are the key properties of 4-[3-(4-amino-3-methanimidoyl-2-methylanilino)-1H-1,2,4-triazol-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?
4-[3-(4-amino-3-methanimidoyl-2-methylanilino)-1H-1,2,4-triazol-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 447.42 g/mol, XLogP of 3.40, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-amino-3-methanimidoyl-2-methylanilino)-1H-1,2,4-triazol-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 167335183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).