3-(2-cyclohexylethyl)-4-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

C20H26F2N4O2S — CID 9293782

IUPAC3-(2-cyclohexylethyl)-4-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(/C=N\n2c(CCC3CCCCC3)n[nH]c2=S)ccc1OC(F)F
InChIInChI=1S/C20H26F2N4O2S/c1-2-27-17-12-15(8-10-16(17)28-19(21)22)13-23-26-18(24-25-20(26)29)11-9-14-6-4-3-5-7-14/h8,10,12-14,19H,2-7,9,11H2,1H3,(H,25,29)/b23-13-
InChIKeyGAHXVZCFAZHHBC-QRVIBDJDSA-N
MW424.52 g/mol
LogP5.34
Rot. Bonds9

About 3-(2-cyclohexylethyl)-4-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

3-(2-cyclohexylethyl)-4-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 9293782) has the molecular formula C20H26F2N4O2S and a molecular weight of 424.52 g/mol. Its IUPAC name is 3-(2-cyclohexylethyl)-4-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-cyclohexylethyl)-4-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID9293782
Molecular FormulaC20H26F2N4O2S
Molecular Weight424.52 g/mol
Exact Mass424.17
IUPAC Name3-(2-cyclohexylethyl)-4-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(/C=N\n2c(CCC3CCCCC3)n[nH]c2=S)ccc1OC(F)F
InChIInChI=1S/C20H26F2N4O2S/c1-2-27-17-12-15(8-10-16(17)28-19(21)22)13-23-26-18(24-25-20(26)29)11-9-14-6-4-3-5-7-14/h8,10,12-14,19H,2-7,9,11H2,1H3,(H,25,29)/b23-13-
InChIKeyGAHXVZCFAZHHBC-QRVIBDJDSA-N
XLogP5.34
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.52
LogP ≤ 55.34
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

3-(2-cyclohexylethyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9293467
4-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
CID 8872891
2-[4-[(Z)-[3-(2-cyclohexylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate
CID 9293660
3-butyl-4-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519882
4-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 110341353
4-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 110519245
4-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110519938
4-[(Z)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 112538486
3-(2-cyclohexylethyl)-4-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9293677
4-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 136873797
4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110338989
4-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110519790

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexylethyl)-4-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-cyclohexylethyl)-4-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 9293782) is 3-(2-cyclohexylethyl)-4-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-cyclohexylethyl)-4-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-cyclohexylethyl)-4-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is CCOc1cc(/C=N\n2c(CCC3CCCCC3)n[nH]c2=S)ccc1OC(F)F.
What is the InChIKey of 3-(2-cyclohexylethyl)-4-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is GAHXVZCFAZHHBC-QRVIBDJDSA-N. The full InChI is InChI=1S/C20H26F2N4O2S/c1-2-27-17-12-15(8-10-16(17)28-19(21)22)13-23-26-18(24-25-20(26)29)11-9-14-6-4-3-5-7-14/h8,10,12-14,19H,2-7,9,11H2,1H3,(H,25,29)/b23-13-.
What are the key properties of 3-(2-cyclohexylethyl)-4-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(2-cyclohexylethyl)-4-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 424.52 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexylethyl)-4-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9293782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).