(E,2E)-3-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[(methylideneamino)methylidene]pent-3-enamide

C18H19F2N5O3 — CID 166651953

IUPAC(E,2E)-3-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[(methylideneamino)methylidene]pent-3-enamide
SMILESC=N/C=C(C(=O)NCc1nc(-c2ccccc2OC)n[nH]1)\C(=C/C)OC(F)F
InChIInChI=1S/C18H19F2N5O3/c1-4-13(28-18(19)20)12(9-21-2)17(26)22-10-15-23-16(25-24-15)11-7-5-6-8-14(11)27-3/h4-9,18H,2,10H2,1,3H3,(H,22,26)(H,23,24,25)/b12-9+,13-4+
InChIKeyRXUUMFILPQQTBD-DDZDXWSVSA-N
MW391.38 g/mol
LogP2.82
Rot. Bonds9

About (E,2E)-3-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[(methylideneamino)methylidene]pent-3-enamide

(E,2E)-3-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[(methylideneamino)methylidene]pent-3-enamide (PubChem CID 166651953) has the molecular formula C18H19F2N5O3 and a molecular weight of 391.38 g/mol. Its IUPAC name is (E,2E)-3-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[(methylideneamino)methylidene]pent-3-enamide.

Molecular Properties

Compound Name(E,2E)-3-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[(methylideneamino)methylidene]pent-3-enamide
PubChem CID166651953
Molecular FormulaC18H19F2N5O3
Molecular Weight391.38 g/mol
Exact Mass391.15
IUPAC Name(E,2E)-3-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[(methylideneamino)methylidene]pent-3-enamide
SMILESC=N/C=C(C(=O)NCc1nc(-c2ccccc2OC)n[nH]1)\C(=C/C)OC(F)F
InChIInChI=1S/C18H19F2N5O3/c1-4-13(28-18(19)20)12(9-21-2)17(26)22-10-15-23-16(25-24-15)11-7-5-6-8-14(11)27-3/h4-9,18H,2,10H2,1,3H3,(H,22,26)(H,23,24,25)/b12-9+,13-4+
InChIKeyRXUUMFILPQQTBD-DDZDXWSVSA-N
XLogP2.82
TPSA101.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (E,2E)-3-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[(methylideneamino)methylidene]pent-3-enamide with MolForge

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Related Compounds

difluoromethyl (E)-N-ethenyl-2-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]but-2-enimidate
CID 166651909
4-amino-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
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CID 156574608
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CID 163534666
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CID 82569660
[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;methane;2-(trifluoromethoxy)benzoic acid;hydrochloride
CID 159899199
5-[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine
CID 82569309
[3-[3-methoxy-2-(methylamino)phenyl]-1H-1,2,4-triazol-5-yl]methanol
CID 90267958
5-ethyl-3-(2-fluoro-6-methoxyphenyl)-1H-1,2,4-triazole
CID 65432102
5-cyano-2-(difluoromethoxy)-N-[[3-(2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 166710376
(2S)-2-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,3-dimethylbutanamide
CID 119776074
(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide
CID 56524656

Frequently Asked Questions

What is the IUPAC name of (E,2E)-3-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[(methylideneamino)methylidene]pent-3-enamide?
The IUPAC name of (E,2E)-3-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[(methylideneamino)methylidene]pent-3-enamide (CID 166651953) is (E,2E)-3-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[(methylideneamino)methylidene]pent-3-enamide.
What is the SMILES notation for (E,2E)-3-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[(methylideneamino)methylidene]pent-3-enamide?
The canonical SMILES for (E,2E)-3-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[(methylideneamino)methylidene]pent-3-enamide is C=N/C=C(C(=O)NCc1nc(-c2ccccc2OC)n[nH]1)\C(=C/C)OC(F)F.
What is the InChIKey of (E,2E)-3-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[(methylideneamino)methylidene]pent-3-enamide?
The InChIKey is RXUUMFILPQQTBD-DDZDXWSVSA-N. The full InChI is InChI=1S/C18H19F2N5O3/c1-4-13(28-18(19)20)12(9-21-2)17(26)22-10-15-23-16(25-24-15)11-7-5-6-8-14(11)27-3/h4-9,18H,2,10H2,1,3H3,(H,22,26)(H,23,24,25)/b12-9+,13-4+.
What are the key properties of (E,2E)-3-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[(methylideneamino)methylidene]pent-3-enamide?
(E,2E)-3-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[(methylideneamino)methylidene]pent-3-enamide has a molecular weight of 391.38 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-3-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[(methylideneamino)methylidene]pent-3-enamide is sourced from PubChem (CID 166651953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).