4-[(Z)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione

C21H29ClN4O2S — CID 110519468

IUPAC4-[(Z)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(/C=N\n2c(C3CCCCC3)n[nH]c2=S)cc(Cl)c1OCC(C)C
InChIInChI=1S/C21H29ClN4O2S/c1-4-27-18-11-15(10-17(22)19(18)28-13-14(2)3)12-23-26-20(24-25-21(26)29)16-8-6-5-7-9-16/h10-12,14,16H,4-9,13H2,1-3H3,(H,25,29)/b23-12-
InChIKeyYEPIJANGWMRAJA-FMCGGJTJSA-N
MW437.01 g/mol
LogP5.96
Rot. Bonds8

About 4-[(Z)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione

4-[(Z)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione (PubChem CID 110519468) has the molecular formula C21H29ClN4O2S and a molecular weight of 437.01 g/mol. Its IUPAC name is 4-[(Z)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
PubChem CID110519468
Molecular FormulaC21H29ClN4O2S
Molecular Weight437.01 g/mol
Exact Mass436.17
IUPAC Name4-[(Z)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(/C=N\n2c(C3CCCCC3)n[nH]c2=S)cc(Cl)c1OCC(C)C
InChIInChI=1S/C21H29ClN4O2S/c1-4-27-18-11-15(10-17(22)19(18)28-13-14(2)3)12-23-26-20(24-25-21(26)29)16-8-6-5-7-9-16/h10-12,14,16H,4-9,13H2,1-3H3,(H,25,29)/b23-12-
InChIKeyYEPIJANGWMRAJA-FMCGGJTJSA-N
XLogP5.96
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.01
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519346
4-[(Z)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110519996
4-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110519767
3-[(3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126307836
4-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 9358388
3-cyclohexyl-4-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5422253
4-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 110520327
4-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
CID 110519451
3-cyclohexyl-4-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519455
4-[(Z)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110507727
4-[(Z)-(4-butoxyphenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
CID 7454014
3-cyclohexyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519450

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione (CID 110519468) is 4-[(Z)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione is CCOc1cc(/C=N\n2c(C3CCCCC3)n[nH]c2=S)cc(Cl)c1OCC(C)C.
What is the InChIKey of 4-[(Z)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione?
The InChIKey is YEPIJANGWMRAJA-FMCGGJTJSA-N. The full InChI is InChI=1S/C21H29ClN4O2S/c1-4-27-18-11-15(10-17(22)19(18)28-13-14(2)3)12-23-26-20(24-25-21(26)29)16-8-6-5-7-9-16/h10-12,14,16H,4-9,13H2,1-3H3,(H,25,29)/b23-12-.
What are the key properties of 4-[(Z)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione?
4-[(Z)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione has a molecular weight of 437.01 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110519468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).