3-(2-cyclohexylethyl)-4-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C17H22N4O3S — CID 146129374

IUPAC3-(2-cyclohexylethyl)-4-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(/C=N/n2c(CCC3CCCCC3)n[nH]c2=S)c(O)c1O
InChIInChI=1S/C17H22N4O3S/c22-13-8-7-12(15(23)16(13)24)10-18-21-14(19-20-17(21)25)9-6-11-4-2-1-3-5-11/h7-8,10-11,22-24H,1-6,9H2,(H,20,25)/b18-10+
InChIKeyVHQWDSASABGXSJ-VCHYOVAHSA-N
MW362.46 g/mol
LogP3.45
Rot. Bonds5

About 3-(2-cyclohexylethyl)-4-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-(2-cyclohexylethyl)-4-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 146129374) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 3-(2-cyclohexylethyl)-4-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-cyclohexylethyl)-4-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID146129374
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name3-(2-cyclohexylethyl)-4-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(/C=N/n2c(CCC3CCCCC3)n[nH]c2=S)c(O)c1O
InChIInChI=1S/C17H22N4O3S/c22-13-8-7-12(15(23)16(13)24)10-18-21-14(19-20-17(21)25)9-6-11-4-2-1-3-5-11/h7-8,10-11,22-24H,1-6,9H2,(H,20,25)/b18-10+
InChIKeyVHQWDSASABGXSJ-VCHYOVAHSA-N
XLogP3.45
TPSA106.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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
2-[4-[(Z)-[3-(2-cyclohexylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate
CID 9293660
3-(2-cyclohexylethyl)-4-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9293677
3-(2-cyclohexylethyl)-4-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9293803
3-(2-cyclohexylethyl)-4-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9293782
4-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 136798663
3-cyclohexyl-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136689725
4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione
CID 136920950
3-cyclohexyl-4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135630078
4-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 136873876
3-cyclohexyl-4-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136736787
4-(4-chlorophenyl)-3-(2-cyclohexylethyl)-1H-1,2,4-triazole-5-thione
CID 57402360

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexylethyl)-4-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-cyclohexylethyl)-4-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 146129374) is 3-(2-cyclohexylethyl)-4-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-cyclohexylethyl)-4-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-cyclohexylethyl)-4-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is Oc1ccc(/C=N/n2c(CCC3CCCCC3)n[nH]c2=S)c(O)c1O.
What is the InChIKey of 3-(2-cyclohexylethyl)-4-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is VHQWDSASABGXSJ-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H22N4O3S/c22-13-8-7-12(15(23)16(13)24)10-18-21-14(19-20-17(21)25)9-6-11-4-2-1-3-5-11/h7-8,10-11,22-24H,1-6,9H2,(H,20,25)/b18-10+.
What are the key properties of 3-(2-cyclohexylethyl)-4-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(2-cyclohexylethyl)-4-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 362.46 g/mol, XLogP of 3.45, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexylethyl)-4-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 146129374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).