4-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione

C14H18N4O2S — CID 136873876

IUPAC4-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1/N=C\c1cccc(OCC)c1O
InChIInChI=1S/C14H18N4O2S/c1-3-6-12-16-17-14(21)18(12)15-9-10-7-5-8-11(13(10)19)20-4-2/h5,7-9,19H,3-4,6H2,1-2H3,(H,17,21)/b15-9-
InChIKeyRSIDYDUZQVDLMR-DHDCSXOGSA-N
MW306.39 g/mol
LogP2.88
Rot. Bonds6

About 4-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione

4-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 136873876) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 4-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID136873876
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name4-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1/N=C\c1cccc(OCC)c1O
InChIInChI=1S/C14H18N4O2S/c1-3-6-12-16-17-14(21)18(12)15-9-10-7-5-8-11(13(10)19)20-4-2/h5,7-9,19H,3-4,6H2,1-2H3,(H,17,21)/b15-9-
InChIKeyRSIDYDUZQVDLMR-DHDCSXOGSA-N
XLogP2.88
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 135849470
4-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 136798663
3-(4-chlorophenyl)-4-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1415188
3-cyclohexyl-4-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136736787
4-[(Z)-(2-fluorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 7672861
3-benzyl-4-[(Z)-(2-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520263
3-(2,4-dichlorophenyl)-4-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1418635
4-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 7992366
3-propyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519724
4-[(Z)-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 7710646
4-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 112538495
4-[(4-fluorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 78522676

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione (CID 136873876) is 4-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1/N=C\c1cccc(OCC)c1O.
What is the InChIKey of 4-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is RSIDYDUZQVDLMR-DHDCSXOGSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-3-6-12-16-17-14(21)18(12)15-9-10-7-5-8-11(13(10)19)20-4-2/h5,7-9,19H,3-4,6H2,1-2H3,(H,17,21)/b15-9-.
What are the key properties of 4-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione?
4-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 306.39 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136873876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).