2-[[5-cyclohexyl-4-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate

C19H23N4O4S- — CID 9240155

IUPAC2-[[5-cyclohexyl-4-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOc1ccc(/C=N\n2c(SCC(=O)[O-])nnc2C2CCCCC2)c(OC)c1
InChIInChI=1S/C19H24N4O4S/c1-26-15-9-8-14(16(10-15)27-2)11-20-23-18(13-6-4-3-5-7-13)21-22-19(23)28-12-17(24)25/h8-11,13H,3-7,12H2,1-2H3,(H,24,25)/p-1/b20-11-
InChIKeyLYCGKNMOXLFRIX-JAIQZWGSSA-M
MW403.48 g/mol
LogP2.07
Rot. Bonds8

About 2-[[5-cyclohexyl-4-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate

2-[[5-cyclohexyl-4-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 9240155) has the molecular formula C19H23N4O4S- and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-[[5-cyclohexyl-4-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name2-[[5-cyclohexyl-4-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID9240155
Molecular FormulaC19H23N4O4S-
Molecular Weight403.48 g/mol
Exact Mass403.14
IUPAC Name2-[[5-cyclohexyl-4-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOc1ccc(/C=N\n2c(SCC(=O)[O-])nnc2C2CCCCC2)c(OC)c1
InChIInChI=1S/C19H24N4O4S/c1-26-15-9-8-14(16(10-15)27-2)11-20-23-18(13-6-4-3-5-7-13)21-22-19(23)28-12-17(24)25/h8-11,13H,3-7,12H2,1-2H3,(H,24,25)/p-1/b20-11-
InChIKeyLYCGKNMOXLFRIX-JAIQZWGSSA-M
XLogP2.07
TPSA101.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclohexyl-4-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of 2-[[5-cyclohexyl-4-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 9240155) is 2-[[5-cyclohexyl-4-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for 2-[[5-cyclohexyl-4-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for 2-[[5-cyclohexyl-4-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate is COc1ccc(/C=N\n2c(SCC(=O)[O-])nnc2C2CCCCC2)c(OC)c1.
What is the InChIKey of 2-[[5-cyclohexyl-4-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is LYCGKNMOXLFRIX-JAIQZWGSSA-M. The full InChI is InChI=1S/C19H24N4O4S/c1-26-15-9-8-14(16(10-15)27-2)11-20-23-18(13-6-4-3-5-7-13)21-22-19(23)28-12-17(24)25/h8-11,13H,3-7,12H2,1-2H3,(H,24,25)/p-1/b20-11-.
What are the key properties of 2-[[5-cyclohexyl-4-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate?
2-[[5-cyclohexyl-4-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 403.48 g/mol, XLogP of 2.07, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyclohexyl-4-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 9240155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).