(Z)-[amino-(4-chlorophenyl)methylidene]-[[1-[2-[ethyl(methyl)carbamoyl]phenyl]-1,2,4-triazol-3-yl]methylcarbamoyl]-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium

C24H26ClF3N7O3+ — CID 142564789

IUPAC(Z)-[amino-(4-chlorophenyl)methylidene]-[[1-[2-[ethyl(methyl)carbamoyl]phenyl]-1,2,4-triazol-3-yl]methylcarbamoyl]-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium
SMILESCCN(C)C(=O)c1ccccc1-n1cnc(CNC(=O)/[N+](C[C@H](O)C(F)(F)F)=C(\N)c2ccc(Cl)cc2)n1
InChIInChI=1S/C24H25ClF3N7O3/c1-3-33(2)22(37)17-6-4-5-7-18(17)35-14-31-20(32-35)12-30-23(38)34(13-19(36)24(26,27)28)21(29)15-8-10-16(25)11-9-15/h4-11,14,19,29,36H,3,12-13H2,1-2H3,(H,30,38)/p+1/t19-/m0/s1
InChIKeyIWNXBNGTEWNGQT-IBGZPJMESA-O
MW552.97 g/mol
LogP2.56
Rot. Bonds8

About (Z)-[amino-(4-chlorophenyl)methylidene]-[[1-[2-[ethyl(methyl)carbamoyl]phenyl]-1,2,4-triazol-3-yl]methylcarbamoyl]-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium

(Z)-[amino-(4-chlorophenyl)methylidene]-[[1-[2-[ethyl(methyl)carbamoyl]phenyl]-1,2,4-triazol-3-yl]methylcarbamoyl]-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium (PubChem CID 142564789) has the molecular formula C24H26ClF3N7O3+ and a molecular weight of 552.97 g/mol. Its IUPAC name is (Z)-[amino-(4-chlorophenyl)methylidene]-[[1-[2-[ethyl(methyl)carbamoyl]phenyl]-1,2,4-triazol-3-yl]methylcarbamoyl]-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium.

Molecular Properties

Compound Name(Z)-[amino-(4-chlorophenyl)methylidene]-[[1-[2-[ethyl(methyl)carbamoyl]phenyl]-1,2,4-triazol-3-yl]methylcarbamoyl]-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium
PubChem CID142564789
Molecular FormulaC24H26ClF3N7O3+
Molecular Weight552.97 g/mol
Exact Mass552.17
IUPAC Name(Z)-[amino-(4-chlorophenyl)methylidene]-[[1-[2-[ethyl(methyl)carbamoyl]phenyl]-1,2,4-triazol-3-yl]methylcarbamoyl]-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium
SMILESCCN(C)C(=O)c1ccccc1-n1cnc(CNC(=O)/[N+](C[C@H](O)C(F)(F)F)=C(\N)c2ccc(Cl)cc2)n1
InChIInChI=1S/C24H25ClF3N7O3/c1-3-33(2)22(37)17-6-4-5-7-18(17)35-14-31-20(32-35)12-30-23(38)34(13-19(36)24(26,27)28)21(29)15-8-10-16(25)11-9-15/h4-11,14,19,29,36H,3,12-13H2,1-2H3,(H,30,38)/p+1/t19-/m0/s1
InChIKeyIWNXBNGTEWNGQT-IBGZPJMESA-O
XLogP2.56
TPSA129.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.97
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (Z)-[amino-(4-chlorophenyl)methylidene]-[[1-[2-[ethyl(methyl)carbamoyl]phenyl]-1,2,4-triazol-3-yl]methylcarbamoyl]-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-[amino-(4-chlorophenyl)methylidene]-[[1-[2-[ethyl(methyl)carbamoyl]phenyl]-1,2,4-triazol-3-yl]methylcarbamoyl]-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium?
The IUPAC name of (Z)-[amino-(4-chlorophenyl)methylidene]-[[1-[2-[ethyl(methyl)carbamoyl]phenyl]-1,2,4-triazol-3-yl]methylcarbamoyl]-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium (CID 142564789) is (Z)-[amino-(4-chlorophenyl)methylidene]-[[1-[2-[ethyl(methyl)carbamoyl]phenyl]-1,2,4-triazol-3-yl]methylcarbamoyl]-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium.
What is the SMILES notation for (Z)-[amino-(4-chlorophenyl)methylidene]-[[1-[2-[ethyl(methyl)carbamoyl]phenyl]-1,2,4-triazol-3-yl]methylcarbamoyl]-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium?
The canonical SMILES for (Z)-[amino-(4-chlorophenyl)methylidene]-[[1-[2-[ethyl(methyl)carbamoyl]phenyl]-1,2,4-triazol-3-yl]methylcarbamoyl]-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium is CCN(C)C(=O)c1ccccc1-n1cnc(CNC(=O)/[N+](C[C@H](O)C(F)(F)F)=C(\N)c2ccc(Cl)cc2)n1.
What is the InChIKey of (Z)-[amino-(4-chlorophenyl)methylidene]-[[1-[2-[ethyl(methyl)carbamoyl]phenyl]-1,2,4-triazol-3-yl]methylcarbamoyl]-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium?
The InChIKey is IWNXBNGTEWNGQT-IBGZPJMESA-O. The full InChI is InChI=1S/C24H25ClF3N7O3/c1-3-33(2)22(37)17-6-4-5-7-18(17)35-14-31-20(32-35)12-30-23(38)34(13-19(36)24(26,27)28)21(29)15-8-10-16(25)11-9-15/h4-11,14,19,29,36H,3,12-13H2,1-2H3,(H,30,38)/p+1/t19-/m0/s1.
What are the key properties of (Z)-[amino-(4-chlorophenyl)methylidene]-[[1-[2-[ethyl(methyl)carbamoyl]phenyl]-1,2,4-triazol-3-yl]methylcarbamoyl]-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium?
(Z)-[amino-(4-chlorophenyl)methylidene]-[[1-[2-[ethyl(methyl)carbamoyl]phenyl]-1,2,4-triazol-3-yl]methylcarbamoyl]-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium has a molecular weight of 552.97 g/mol, XLogP of 2.56, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[amino-(4-chlorophenyl)methylidene]-[[1-[2-[ethyl(methyl)carbamoyl]phenyl]-1,2,4-triazol-3-yl]methylcarbamoyl]-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium is sourced from PubChem (CID 142564789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).