(2R)-2-[4-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide

C19H25N5O3S — CID 9357953

IUPAC(2R)-2-[4-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide
SMILESCCOc1cc(/C=N\n2c(C3CC3)n[nH]c2=S)ccc1O[C@H](C)C(=O)N(C)C
InChIInChI=1S/C19H25N5O3S/c1-5-26-16-10-13(6-9-15(16)27-12(2)18(25)23(3)4)11-20-24-17(14-7-8-14)21-22-19(24)28/h6,9-12,14H,5,7-8H2,1-4H3,(H,22,28)/b20-11-/t12-/m1/s1
InChIKeyTUVPWFSXPCYKCK-WXYNYTDUSA-N
MW403.51 g/mol
LogP2.95
Rot. Bonds8

About (2R)-2-[4-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide

(2R)-2-[4-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide (PubChem CID 9357953) has the molecular formula C19H25N5O3S and a molecular weight of 403.51 g/mol. Its IUPAC name is (2R)-2-[4-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name(2R)-2-[4-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide
PubChem CID9357953
Molecular FormulaC19H25N5O3S
Molecular Weight403.51 g/mol
Exact Mass403.17
IUPAC Name(2R)-2-[4-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide
SMILESCCOc1cc(/C=N\n2c(C3CC3)n[nH]c2=S)ccc1O[C@H](C)C(=O)N(C)C
InChIInChI=1S/C19H25N5O3S/c1-5-26-16-10-13(6-9-15(16)27-12(2)18(25)23(3)4)11-20-24-17(14-7-8-14)21-22-19(24)28/h6,9-12,14H,5,7-8H2,1-4H3,(H,22,28)/b20-11-/t12-/m1/s1
InChIKeyTUVPWFSXPCYKCK-WXYNYTDUSA-N
XLogP2.95
TPSA84.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-2-[4-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide with MolForge

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Related Compounds

4-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 110341353
3-cyclohexyl-4-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5422253
2-[4-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid
CID 9357921
3-cyclopropyl-4-[(Z)-(2-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358173
4-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 9358388
4-[(Z)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
CID 110519468
(2R)-2-[2-ethoxy-4-[(E)-[(3R)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]-N,N-dimethylpropanamide
CID 9028959
3-(2-cyclohexylethyl)-4-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9293782
4-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519369
4-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 112537895
(E)-2-cyano-3-[4-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]prop-2-enamide
CID 7911553
4-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 9358202

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide?
The IUPAC name of (2R)-2-[4-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide (CID 9357953) is (2R)-2-[4-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide.
What is the SMILES notation for (2R)-2-[4-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide?
The canonical SMILES for (2R)-2-[4-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide is CCOc1cc(/C=N\n2c(C3CC3)n[nH]c2=S)ccc1O[C@H](C)C(=O)N(C)C.
What is the InChIKey of (2R)-2-[4-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide?
The InChIKey is TUVPWFSXPCYKCK-WXYNYTDUSA-N. The full InChI is InChI=1S/C19H25N5O3S/c1-5-26-16-10-13(6-9-15(16)27-12(2)18(25)23(3)4)11-20-24-17(14-7-8-14)21-22-19(24)28/h6,9-12,14H,5,7-8H2,1-4H3,(H,22,28)/b20-11-/t12-/m1/s1.
What are the key properties of (2R)-2-[4-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide?
(2R)-2-[4-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide has a molecular weight of 403.51 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide is sourced from PubChem (CID 9357953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).